4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile

C17H16N4O3 — CID 118142109

IUPAC4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile
SMILESCc1nc(N2CCOCC2)c(-c2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-12-16(21(22)23)10-15(14-4-2-13(11-18)3-5-14)17(19-12)20-6-8-24-9-7-20/h2-5,10H,6-9H2,1H3
InChIKeyKJIMVTJJMPEEAS-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.67
Rot. Bonds3

About 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile

4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile (PubChem CID 118142109) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile
PubChem CID118142109
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile
SMILESCc1nc(N2CCOCC2)c(-c2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-12-16(21(22)23)10-15(14-4-2-13(11-18)3-5-14)17(19-12)20-6-8-24-9-7-20/h2-5,10H,6-9H2,1H3
InChIKeyKJIMVTJJMPEEAS-UHFFFAOYSA-N
XLogP2.67
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
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

(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 70106086
2-amino-6-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 14832727
5-(4-methylphenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carbonitrile
CID 59338811
4-(methoxymethyl)-6-methyl-2-morpholin-4-yl-5-nitropyridine-3-carbonitrile
CID 3698261
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168608510
6-amino-5-(4-chlorophenyl)-2-morpholin-4-ylpyridine-3-carbonitrile
CID 45028993
2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15995995
4-(4-methoxyphenyl)-5,6-dimethyl-2-morpholin-4-ylpyridine-3-carbonitrile
CID 102236385
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
CID 46887895
4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
CID 175150111

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile?
The IUPAC name of 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile (CID 118142109) is 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile?
The canonical SMILES for 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile is Cc1nc(N2CCOCC2)c(-c2ccc(C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile?
The InChIKey is KJIMVTJJMPEEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12-16(21(22)23)10-15(14-4-2-13(11-18)3-5-14)17(19-12)20-6-8-24-9-7-20/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile?
4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile has a molecular weight of 324.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile is sourced from PubChem (CID 118142109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).