2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile

C14H12N4O2 — CID 63306358

IUPAC2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
SMILESCc1cccnc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H12N4O2/c1-10-3-2-6-16-14(10)9-17-13-5-4-12(18(19)20)7-11(13)8-15/h2-7,17H,9H2,1H3
InChIKeyQBQOIQXKOPBZEZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile

2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile (PubChem CID 63306358) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
PubChem CID63306358
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
SMILESCc1cccnc1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H12N4O2/c1-10-3-2-6-16-14(10)9-17-13-5-4-12(18(19)20)7-11(13)8-15/h2-7,17H,9H2,1H3
InChIKeyQBQOIQXKOPBZEZ-UHFFFAOYSA-N
XLogP2.78
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
3-amino-4-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 63305745
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile (CID 63306358) is 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile is Cc1cccnc1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile?
The InChIKey is QBQOIQXKOPBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-10-3-2-6-16-14(10)9-17-13-5-4-12(18(19)20)7-11(13)8-15/h2-7,17H,9H2,1H3.
What are the key properties of 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile?
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 63306358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).