4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide

C15H13ClN2O3 — CID 903076

IUPAC4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)13-7-6-12(16)8-14(13)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChIKeySLIBOITYFJMTBY-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.49
Rot. Bonds4

About 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide

4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide (PubChem CID 903076) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide
PubChem CID903076
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)13-7-6-12(16)8-14(13)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChIKeySLIBOITYFJMTBY-UHFFFAOYSA-N
XLogP3.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-N-(2-phenylethyl)benzamide
CID 720792
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
N-tert-butyl-5-chloro-2-nitrobenzamide
CID 895967
N,N-dibutyl-5-chloro-2-nitrobenzamide
CID 1741603
4-chloro-N,N-dimethyl-2-nitrobenzamide
CID 789186
N-benzyl-2-nitrobenzamide
CID 675871
N-isopropyl-2-nitrobenzamide
CID 738244
N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide
CID 789142
N-(4-chlorobenzyl)-2-(2-nitrophenyl)acetamide
CID 2172543
4-chloro-N-[2-(4-morpholinyl)ethyl]-2-nitrobenzamide
CID 743667
4-chloro-2-nitro-N-(2-phenylethyl)benzamide
CID 694542
N-(4-anilinophenyl)-4-chloro-2-nitrobenzamide
CID 3500304

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide (CID 903076) is 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide is Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide?
The InChIKey is SLIBOITYFJMTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)13-7-6-12(16)8-14(13)18(20)21/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide?
4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide has a molecular weight of 304.73 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).