2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide

C13H16Cl2N2O3 — CID 107187436

IUPAC2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(17(19)20)8-11(14)12(10)15/h7-8H,3-6H2,1-2H3
InChIKeyQMHOTDIWIKJPPE-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.16
Rot. Bonds6

About 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide

2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide (PubChem CID 107187436) 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-pentylbenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
PubChem CID107187436
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(17(19)20)8-11(14)12(10)15/h7-8H,3-6H2,1-2H3
InChIKeyQMHOTDIWIKJPPE-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', '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

3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
N-butyl-2-chloro-N-methyl-5-nitropyridine-3-carboxamide
CID 103803326
2-(ethylamino)-N-methyl-5-nitro-N-pentylbenzamide
CID 62167944
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2-chloro-N-methyl-5-nitro-N-propyl-3-sulfamoylbenzamide
CID 65386412
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-pentylbenzamide?
The IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide (CID 107187436) is 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide?
The canonical SMILES for 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide is CCCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide?
The InChIKey is QMHOTDIWIKJPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-4-5-6-16(2)13(18)10-7-9(17(19)20)8-11(14)12(10)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide?
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide has a molecular weight of 319.19 g/mol, XLogP of 4.16, 6 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-pentylbenzamide is sourced from PubChem (CID 107187436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).