4-nitro-N-(1-pyridin-4-ylethyl)benzamide

C14H13N3O3 — CID 17330712

IUPAC4-nitro-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C14H13N3O3/c1-10(11-6-8-15-9-7-11)16-14(18)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,16,18)
InChIKeyOYYDTCMVYKEFOP-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.48
Rot. Bonds4

About 4-nitro-N-(1-pyridin-4-ylethyl)benzamide

4-nitro-N-(1-pyridin-4-ylethyl)benzamide (PubChem CID 17330712) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-nitro-N-(1-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1-pyridin-4-ylethyl)benzamide
PubChem CID17330712
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-nitro-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C14H13N3O3/c1-10(11-6-8-15-9-7-11)16-14(18)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,16,18)
InChIKeyOYYDTCMVYKEFOP-UHFFFAOYSA-N
XLogP2.48
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 17330741
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
4-chloro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585280
4-benzoyl-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40513318
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
4-(2,5-dimethylpyrrol-1-yl)-N-(1-pyridin-4-ylethyl)benzamide
CID 24639260
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-nitro-N-(1-pyridin-4-ylethyl)benzamide (CID 17330712) is 4-nitro-N-(1-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-nitro-N-(1-pyridin-4-ylethyl)benzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1.
What is the InChIKey of 4-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The InChIKey is OYYDTCMVYKEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10(11-6-8-15-9-7-11)16-14(18)12-2-4-13(5-3-12)17(19)20/h2-10H,1H3,(H,16,18).
What are the key properties of 4-nitro-N-(1-pyridin-4-ylethyl)benzamide?
4-nitro-N-(1-pyridin-4-ylethyl)benzamide has a molecular weight of 271.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 17330712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).