4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide

C13H14Cl2N2O3 — CID 114758174

IUPAC4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1(CCCl)CC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N2O3/c14-6-5-13(3-4-13)8-16-12(18)10-2-1-9(15)7-11(10)17(19)20/h1-2,7H,3-6,8H2,(H,16,18)
InChIKeyKMWCNUHOYFNUSR-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.39
Rot. Bonds6

About 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide

4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide (PubChem CID 114758174) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
PubChem CID114758174
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1(CCCl)CC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N2O3/c14-6-5-13(3-4-13)8-16-12(18)10-2-1-9(15)7-11(10)17(19)20/h1-2,7H,3-6,8H2,(H,16,18)
InChIKeyKMWCNUHOYFNUSR-UHFFFAOYSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351
4-chloro-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-nitrobenzamide
CID 60555753
4-chloro-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzamide
CID 18150649
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
2,4-dibromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzamide
CID 107941471
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide (CID 114758174) is 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide is O=C(NCC1(CCCl)CC1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The InChIKey is KMWCNUHOYFNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-6-5-13(3-4-13)8-16-12(18)10-2-1-9(15)7-11(10)17(19)20/h1-2,7H,3-6,8H2,(H,16,18).
What are the key properties of 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide?
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide has a molecular weight of 317.17 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 114758174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).