2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide

C13H12Cl2N2O3 — CID 107189275

IUPAC2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C13H12Cl2N2O3/c1-2-5-16(8-3-4-8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h2,6-8H,1,3-5H2
InChIKeyWOWDBJNWEAMOCH-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.69
Rot. Bonds5

About 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide

2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide (PubChem CID 107189275) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide
PubChem CID107189275
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C13H12Cl2N2O3/c1-2-5-16(8-3-4-8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h2,6-8H,1,3-5H2
InChIKeyWOWDBJNWEAMOCH-UHFFFAOYSA-N
XLogP3.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
2-chloro-N-cyclohexyl-N-ethyl-3,5-dinitrobenzamide
CID 4633265
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-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate
CID 58937932
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide (CID 107189275) is 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C1CC1.
What is the InChIKey of 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide?
The InChIKey is WOWDBJNWEAMOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-2-5-16(8-3-4-8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h2,6-8H,1,3-5H2.
What are the key properties of 2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide?
2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide has a molecular weight of 315.16 g/mol, XLogP of 3.69, 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-cyclopropyl-5-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 107189275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).