2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile

C14H16N4O3 — CID 39967639

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
SMILESCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C14H16N4O3/c1-10(19)17-6-4-12(5-7-17)16-14-3-2-13(18(20)21)8-11(14)9-15/h2-3,8,12,16H,4-7H2,1H3
InChIKeyQSKBCFHURIRZNF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.89
Rot. Bonds3

About 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile

2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile (PubChem CID 39967639) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
PubChem CID39967639
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
SMILESCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C14H16N4O3/c1-10(19)17-6-4-12(5-7-17)16-14-3-2-13(18(20)21)8-11(14)9-15/h2-3,8,12,16H,4-7H2,1H3
InChIKeyQSKBCFHURIRZNF-UHFFFAOYSA-N
XLogP1.89
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.89
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-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile (CID 39967639) is 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile is CC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile?
The InChIKey is QSKBCFHURIRZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(19)17-6-4-12(5-7-17)16-14-3-2-13(18(20)21)8-11(14)9-15/h2-3,8,12,16H,4-7H2,1H3.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile?
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile has a molecular weight of 288.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 39967639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).