2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide

C13H16Cl2N2O3 — CID 107187529

IUPAC2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-4-8(5-2)16(3)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,4-5H2,1-3H3
InChIKeyMVZNSFMXDLNKQB-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.16
Rot. Bonds5

About 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide

2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide (PubChem CID 107187529) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
PubChem CID107187529
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-4-8(5-2)16(3)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,4-5H2,1-3H3
InChIKeyMVZNSFMXDLNKQB-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.16
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'}

Analyze 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
CID 107187707
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
2-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107188640

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide?
The IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide (CID 107187529) is 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide?
The canonical SMILES for 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide is CCC(CC)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide?
The InChIKey is MVZNSFMXDLNKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-4-8(5-2)16(3)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide?
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide has a molecular weight of 319.19 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 107187529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).