2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile

C17H17N3O4 — CID 11977113

IUPAC2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccc(OC)c(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-23-14-5-3-12(16(9-14)20(21)22)7-13(10-18)11-4-6-17(24-2)15(19)8-11/h3-6,8-9,13H,7,19H2,1-2H3
InChIKeyVSZCRRBUURGMAU-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.04
Rot. Bonds6

About 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile

2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile (PubChem CID 11977113) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
PubChem CID11977113
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccc(OC)c(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-23-14-5-3-12(16(9-14)20(21)22)7-13(10-18)11-4-6-17(24-2)15(19)8-11/h3-6,8-9,13H,7,19H2,1-2H3
InChIKeyVSZCRRBUURGMAU-UHFFFAOYSA-N
XLogP3.04
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
CID 15179574
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
CID 82141867

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile?
The IUPAC name of 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile (CID 11977113) is 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile.
What is the SMILES notation for 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile?
The canonical SMILES for 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile is COc1ccc(CC(C#N)c2ccc(OC)c(N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile?
The InChIKey is VSZCRRBUURGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-14-5-3-12(16(9-14)20(21)22)7-13(10-18)11-4-6-17(24-2)15(19)8-11/h3-6,8-9,13H,7,19H2,1-2H3.
What are the key properties of 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile?
2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile has a molecular weight of 327.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methoxyphenyl)-3-(4-methoxy-2-nitrophenyl)propanenitrile is sourced from PubChem (CID 11977113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).