2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide

C12H13ClN2O3 — CID 112576276

IUPAC2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
SMILESO=C(NCC1CCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O3/c13-11-9(5-2-6-10(11)15(17)18)12(16)14-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,16)
InChIKeyDQISPLNURCQSFH-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.78
Rot. Bonds4

About 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide

2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide (PubChem CID 112576276) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
PubChem CID112576276
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
SMILESO=C(NCC1CCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O3/c13-11-9(5-2-6-10(11)15(17)18)12(16)14-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,16)
InChIKeyDQISPLNURCQSFH-UHFFFAOYSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
N-(cyclohexylmethyl)-2-hydrazinyl-3-nitrobenzamide
CID 115937120
3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
2,3-dichloro-N-(cyclohexylmethyl)benzamide
CID 23019884
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(cyclooctylmethyl)-3-fluorobenzamide
CID 173284973
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide (CID 112576276) is 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide is O=C(NCC1CCC1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide?
The InChIKey is DQISPLNURCQSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-11-9(5-2-6-10(11)15(17)18)12(16)14-7-8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,14,16).
What are the key properties of 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide?
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide has a molecular weight of 268.70 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 112576276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).