5-(N,3-dimethylanilino)-2-nitrobenzonitrile

C15H13N3O2 — CID 115501146

IUPAC5-(N,3-dimethylanilino)-2-nitrobenzonitrile
SMILESCc1cccc(N(C)c2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H13N3O2/c1-11-4-3-5-13(8-11)17(2)14-6-7-15(18(19)20)12(9-14)10-16/h3-9H,1-2H3
InChIKeySKCULUUOUOUUGT-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.54
Rot. Bonds3

About 5-(N,3-dimethylanilino)-2-nitrobenzonitrile

5-(N,3-dimethylanilino)-2-nitrobenzonitrile (PubChem CID 115501146) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-(N,3-dimethylanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(N,3-dimethylanilino)-2-nitrobenzonitrile
PubChem CID115501146
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-(N,3-dimethylanilino)-2-nitrobenzonitrile
SMILESCc1cccc(N(C)c2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H13N3O2/c1-11-4-3-5-13(8-11)17(2)14-6-7-15(18(19)20)12(9-14)10-16/h3-9H,1-2H3
InChIKeySKCULUUOUOUUGT-UHFFFAOYSA-N
XLogP3.54
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-bromo-4-(N,3-dimethylanilino)benzonitrile
CID 107276249
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
CID 125469507

Frequently Asked Questions

What is the IUPAC name of 5-(N,3-dimethylanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(N,3-dimethylanilino)-2-nitrobenzonitrile (CID 115501146) is 5-(N,3-dimethylanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(N,3-dimethylanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(N,3-dimethylanilino)-2-nitrobenzonitrile is Cc1cccc(N(C)c2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 5-(N,3-dimethylanilino)-2-nitrobenzonitrile?
The InChIKey is SKCULUUOUOUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-4-3-5-13(8-11)17(2)14-6-7-15(18(19)20)12(9-14)10-16/h3-9H,1-2H3.
What are the key properties of 5-(N,3-dimethylanilino)-2-nitrobenzonitrile?
5-(N,3-dimethylanilino)-2-nitrobenzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,3-dimethylanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 115501146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).