2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile

C19H14N4O3 — CID 86593359

IUPAC2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile
SMILESCn1ccc(Nc2cccc(-c3ccccc3C#N)c2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C19H14N4O3/c1-22-10-9-17(18(19(22)24)23(25)26)21-15-7-4-6-13(11-15)16-8-3-2-5-14(16)12-20/h2-11,21H,1H3
InChIKeyPJCVGSYQTMYSQL-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.58
Rot. Bonds4

About 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile

2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile (PubChem CID 86593359) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile
PubChem CID86593359
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile
SMILESCn1ccc(Nc2cccc(-c3ccccc3C#N)c2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C19H14N4O3/c1-22-10-9-17(18(19(22)24)23(25)26)21-15-7-4-6-13(11-15)16-8-3-2-5-14(16)12-20/h2-11,21H,1H3
InChIKeyPJCVGSYQTMYSQL-UHFFFAOYSA-N
XLogP3.58
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-fluoro-2-nitrobenzonitrile;2-nitro-3-(3-phenylanilino)benzonitrile;3-phenylaniline
CID 159071811
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile
CID 104717790
2-(1-methylpyrrol-2-yl)benzonitrile
CID 44606283
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile
CID 28601545
4-anilino-2,6-dimethyl-3-nitrobenzonitrile
CID 173209985
2-[3-(methylamino)anilino]benzonitrile
CID 117027188
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
4-(3-chlorophenyl)-1-methyl-2-oxopyridine-3-carbonitrile
CID 82118171
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile?
The IUPAC name of 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile (CID 86593359) is 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile is Cn1ccc(Nc2cccc(-c3ccccc3C#N)c2)c([N+](=O)[O-])c1=O.
What is the InChIKey of 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile?
The InChIKey is PJCVGSYQTMYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-22-10-9-17(18(19(22)24)23(25)26)21-15-7-4-6-13(11-15)16-8-3-2-5-14(16)12-20/h2-11,21H,1H3.
What are the key properties of 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile?
2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile has a molecular weight of 346.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methyl-3-nitro-2-oxo-4-pyridinyl)amino]phenyl]benzonitrile is sourced from PubChem (CID 86593359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).