2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide

C13H14Cl2N2O3 — CID 107188914

IUPAC2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-2-16(7-8-3-4-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7H2,1H3
InChIKeyZBTBIGSZJKSDFT-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.77
Rot. Bonds5

About 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide

2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide (PubChem CID 107188914) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
PubChem CID107188914
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-2-16(7-8-3-4-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7H2,1H3
InChIKeyZBTBIGSZJKSDFT-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.77
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

2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
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
2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide
CID 107189275
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 107401291
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide (CID 107188914) is 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide is CCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide?
The InChIKey is ZBTBIGSZJKSDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-2-16(7-8-3-4-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide?
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide has a molecular weight of 317.17 g/mol, XLogP of 3.77, 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-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 107188914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).