N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide

C15H12ClN3O5 — CID 19174941

IUPACN-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-8-5-11(16)3-4-12(8)17-15(20)10-6-13(18(21)22)9(2)14(7-10)19(23)24/h3-7H,1-2H3,(H,17,20)
InChIKeyIEPFUPINGIVCQK-UHFFFAOYSA-N
MW349.73 g/mol
LogP4.03
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide

N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 19174941) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
PubChem CID19174941
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC NameN-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/c1-8-5-11(16)3-4-12(8)17-15(20)10-6-13(18(21)22)9(2)14(7-10)19(23)24/h3-7H,1-2H3,(H,17,20)
InChIKeyIEPFUPINGIVCQK-UHFFFAOYSA-N
XLogP4.03
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 54.03
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-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 45433922
3,5-diamino-N-(4-chloro-2-methylphenyl)benzamide
CID 61093328
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
5-chloro-N-(4-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 8866239
4-amino-N-(5-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7551668
N-(3-chloro-2-methylphenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 55772117
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide (CID 19174941) is N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide is Cc1cc(Cl)ccc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is IEPFUPINGIVCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-8-5-11(16)3-4-12(8)17-15(20)10-6-13(18(21)22)9(2)14(7-10)19(23)24/h3-7H,1-2H3,(H,17,20).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide?
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 349.73 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 19174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).