2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile

C15H12BrN3O2 — CID 134935091

IUPAC2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
SMILESCc1ccc(N(Br)C(C#N)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O2/c1-11-6-8-12(9-7-11)18(16)15(10-17)13-4-2-3-5-14(13)19(20)21/h2-9,15H,1H3
InChIKeyVBWMYCAEDLXNKL-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.28
Rot. Bonds4

About 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile

2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile (PubChem CID 134935091) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
PubChem CID134935091
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
SMILESCc1ccc(N(Br)C(C#N)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrN3O2/c1-11-6-8-12(9-7-11)18(16)15(10-17)13-4-2-3-5-14(13)19(20)21/h2-9,15H,1H3
InChIKeyVBWMYCAEDLXNKL-UHFFFAOYSA-N
XLogP4.28
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935720
2-(N-bromo-2-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935092
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
acetonitrile;1,2-dinitrobenzene
CID 174895848
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
2-(2-nitrophenoxy)propanenitrile
CID 60625801
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649

Frequently Asked Questions

What is the IUPAC name of 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile (CID 134935091) is 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile is Cc1ccc(N(Br)C(C#N)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile?
The InChIKey is VBWMYCAEDLXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-11-6-8-12(9-7-11)18(16)15(10-17)13-4-2-3-5-14(13)19(20)21/h2-9,15H,1H3.
What are the key properties of 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile?
2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile has a molecular weight of 346.18 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 134935091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).