2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide

C14H12ClN3O3 — CID 40585316

IUPAC2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1
InChIInChI=1S/C14H12ClN3O3/c1-9(10-4-6-16-7-5-10)17-14(19)12-3-2-11(18(20)21)8-13(12)15/h2-9H,1H3,(H,17,19)/t9-/m1/s1
InChIKeyTUZHRZBDJDHQHY-SECBINFHSA-N
MW305.72 g/mol
LogP3.13
Rot. Bonds4

About 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide

2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide (PubChem CID 40585316) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
PubChem CID40585316
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1
InChIInChI=1S/C14H12ClN3O3/c1-9(10-4-6-16-7-5-10)17-14(19)12-3-2-11(18(20)21)8-13(12)15/h2-9H,1H3,(H,17,19)/t9-/m1/s1
InChIKeyTUZHRZBDJDHQHY-SECBINFHSA-N
XLogP3.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.13
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

2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
2-chloro-4-nitro-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 8820241
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
2-chloro-4,5-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 2970246
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide (CID 40585316) is 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1.
What is the InChIKey of 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide?
The InChIKey is TUZHRZBDJDHQHY-SECBINFHSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-9(10-4-6-16-7-5-10)17-14(19)12-3-2-11(18(20)21)8-13(12)15/h2-9H,1H3,(H,17,19)/t9-/m1/s1.
What are the key properties of 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide?
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide has a molecular weight of 305.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide is sourced from PubChem (CID 40585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).