N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide

C11H13ClN2O3 — CID 104555660

IUPACN-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13ClN2O3/c1-8(7-12)13(2)11(15)9-3-5-10(6-4-9)14(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOAFNLXZGGZJVBY-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.29
Rot. Bonds4

About N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide

N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide (PubChem CID 104555660) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
PubChem CID104555660
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13ClN2O3/c1-8(7-12)13(2)11(15)9-3-5-10(6-4-9)14(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOAFNLXZGGZJVBY-UHFFFAOYSA-N
XLogP2.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
CID 104555583
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide (CID 104555660) is N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide is CC(CCl)N(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide?
The InChIKey is OAFNLXZGGZJVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8(7-12)13(2)11(15)9-3-5-10(6-4-9)14(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide?
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 104555660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).