2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline

C56H57N7O8 — CID 159652588

IUPAC2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline
SMILESCC(C)(C#N)c1cccc(C(=O)O)c1.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1[N+](=O)[O-].Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3.C19H20N2O.C11H11NO2.C7H8N2O2/c1-13-7-8-14(9-17(13)21(23)24)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-13-7-8-14(9-17(13)21)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-11(2,7-12)9-5-3-4-8(6-9)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h4-9,11H,10H2,1-3H3;4-9,11H,10,21H2,1-3H3;3-6H,1-2H3,(H,13,14);2-4H,8H2,1H3
InChIKeyMRTMEGQLABSDNC-UHFFFAOYSA-N
MW956.11 g/mol
LogP11.60
Rot. Bonds12

About 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline

2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline (PubChem CID 159652588) has the molecular formula C56H57N7O8 and a molecular weight of 956.11 g/mol. Its IUPAC name is 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline.

Molecular Properties

Compound Name2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline
PubChem CID159652588
Molecular FormulaC56H57N7O8
Molecular Weight956.11 g/mol
Exact Mass955.43
IUPAC Name2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline
SMILESCC(C)(C#N)c1cccc(C(=O)O)c1.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1[N+](=O)[O-].Cc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3.C19H20N2O.C11H11NO2.C7H8N2O2/c1-13-7-8-14(9-17(13)21(23)24)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-13-7-8-14(9-17(13)21)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-11(2,7-12)9-5-3-4-8(6-9)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h4-9,11H,10H2,1-3H3;4-9,11H,10,21H2,1-3H3;3-6H,1-2H3,(H,13,14);2-4H,8H2,1H3
InChIKeyMRTMEGQLABSDNC-UHFFFAOYSA-N
XLogP11.60
TPSA281.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.11
LogP ≤ 511.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline?
The IUPAC name of 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline (CID 159652588) is 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline.
What is the SMILES notation for 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline?
The canonical SMILES for 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline is CC(C)(C#N)c1cccc(C(=O)O)c1.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1[N+](=O)[O-].Cc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline?
The InChIKey is MRTMEGQLABSDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C19H20N2O.C11H11NO2.C7H8N2O2/c1-13-7-8-14(9-17(13)21(23)24)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-13-7-8-14(9-17(13)21)10-18(22)15-5-4-6-16(11-15)19(2,3)12-20;1-11(2,7-12)9-5-3-4-8(6-9)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h4-9,11H,10H2,1-3H3;4-9,11H,10,21H2,1-3H3;3-6H,1-2H3,(H,13,14);2-4H,8H2,1H3.
What are the key properties of 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline?
2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline has a molecular weight of 956.11 g/mol, XLogP of 11.60, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline is sourced from PubChem (CID 159652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).