2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide

C11H13ClN2O4 — CID 2904865

IUPAC2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
SMILESCOCC(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-7(6-18-2)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyQTQJCQNQFUBANR-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.01
Rot. Bonds5

About 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide

2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide (PubChem CID 2904865) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
PubChem CID2904865
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
SMILESCOCC(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O4/c1-7(6-18-2)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyQTQJCQNQFUBANR-UHFFFAOYSA-N
XLogP2.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide (CID 2904865) is 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide is COCC(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide?
The InChIKey is QTQJCQNQFUBANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-7(6-18-2)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide?
2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 2904865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).