3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide

C17H17ClN2O3 — CID 840735

IUPAC3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-10(2)13-6-4-5-11(3)16(13)19-17(21)12-7-8-15(20(22)23)14(18)9-12/h4-10H,1-3H3,(H,19,21)
InChIKeyZKIYUUSARBWFMR-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.93
Rot. Bonds4

About 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide

3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide (PubChem CID 840735) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide
PubChem CID840735
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-10(2)13-6-4-5-11(3)16(13)19-17(21)12-7-8-15(20(22)23)14(18)9-12/h4-10H,1-3H3,(H,19,21)
InChIKeyZKIYUUSARBWFMR-UHFFFAOYSA-N
XLogP4.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.93
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

N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247
3-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-4-nitrobenzamide
CID 82776473
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 38015649
3,4-dichloro-N-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]benzamide
CID 112997392
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
4-amino-3-hydroxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 107073896
2-N,5-N-bis(2-methyl-6-propan-2-ylphenyl)pyridine-2,5-dicarboxamide
CID 1312773
4-(chloromethyl)-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 43333467

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide (CID 840735) is 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide is Cc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide?
The InChIKey is ZKIYUUSARBWFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10(2)13-6-4-5-11(3)16(13)19-17(21)12-7-8-15(20(22)23)14(18)9-12/h4-10H,1-3H3,(H,19,21).
What are the key properties of 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide?
3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide has a molecular weight of 332.79 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 840735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).