3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide

C11H13ClN2O3 — CID 82781173

IUPAC3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-7(2)13(3)11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,1-3H3
InChIKeyWKKDPYHKLXETKH-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.73
Rot. Bonds3

About 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide

3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide (PubChem CID 82781173) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
PubChem CID82781173
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-7(2)13(3)11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,1-3H3
InChIKeyWKKDPYHKLXETKH-UHFFFAOYSA-N
XLogP2.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-methyl-4-nitro-N-pyridin-4-ylbenzamide
CID 106934877
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
3-chloro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 82776222
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide (CID 82781173) is 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is WKKDPYHKLXETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(2)13(3)11(15)8-4-5-10(14(16)17)9(12)6-8/h4-7H,1-3H3.
What are the key properties of 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide?
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 82781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).