4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile

C14H12N4O2 — CID 104713460

IUPAC4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
SMILESCC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H12N4O2/c1-10(12-3-2-6-16-9-12)17-13-7-11(8-15)4-5-14(13)18(19)20/h2-7,9-10,17H,1H3
InChIKeyDFGOKKOGTVXVRY-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.03
Rot. Bonds4

About 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile

4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile (PubChem CID 104713460) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
PubChem CID104713460
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
SMILESCC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H12N4O2/c1-10(12-3-2-6-16-9-12)17-13-7-11(8-15)4-5-14(13)18(19)20/h2-7,9-10,17H,1H3
InChIKeyDFGOKKOGTVXVRY-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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

4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
CID 81407237
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile (CID 104713460) is 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile is CC(Nc1cc(C#N)ccc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile?
The InChIKey is DFGOKKOGTVXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-10(12-3-2-6-16-9-12)17-13-7-11(8-15)4-5-14(13)18(19)20/h2-7,9-10,17H,1H3.
What are the key properties of 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile?
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile is sourced from PubChem (CID 104713460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).