2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide

C12H12Cl2N2O3 — CID 63658270

IUPAC2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
SMILESO=C(c1c(Cl)cccc1[N+](=O)[O-])N(CCCl)C1CC1
InChIInChI=1S/C12H12Cl2N2O3/c13-6-7-15(8-4-5-8)12(17)11-9(14)2-1-3-10(11)16(18)19/h1-3,8H,4-7H2
InChIKeyPJWIHKVHVDEROB-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.09
Rot. Bonds5

About 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide

2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide (PubChem CID 63658270) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
PubChem CID63658270
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
SMILESO=C(c1c(Cl)cccc1[N+](=O)[O-])N(CCCl)C1CC1
InChIInChI=1S/C12H12Cl2N2O3/c13-6-7-15(8-4-5-8)12(17)11-9(14)2-1-3-10(11)16(18)19/h1-3,8H,4-7H2
InChIKeyPJWIHKVHVDEROB-UHFFFAOYSA-N
XLogP3.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(azetidin-3-yl)-2-chloro-N-ethyl-6-nitrobenzamide
CID 66184247
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-6-nitrobenzamide
CID 102872397
2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607682
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
N-cyclopropyl-2-ethoxy-N-(2-hydroxyethyl)-6-nitrobenzamide
CID 81395443
N-(2-bromoethyl)-2,6-dichloro-N-cyclopentylbenzamide
CID 80658796
2-chloro-6-nitrobenzoic acid
CID 170923318
2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide (CID 63658270) is 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide is O=C(c1c(Cl)cccc1[N+](=O)[O-])N(CCCl)C1CC1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide?
The InChIKey is PJWIHKVHVDEROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-6-7-15(8-4-5-8)12(17)11-9(14)2-1-3-10(11)16(18)19/h1-3,8H,4-7H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide?
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide has a molecular weight of 303.14 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide is sourced from PubChem (CID 63658270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).