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

C13H15ClN2O3 — CID 79832037

IUPAC3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
SMILESCN(CC1CCC1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-15(8-9-4-2-5-9)13(17)10-6-3-7-11(14)12(10)16(18)19/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyDKCKZQABYWUKHH-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.12
Rot. Bonds4

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

3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide (PubChem CID 79832037) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
PubChem CID79832037
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
SMILESCN(CC1CCC1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-15(8-9-4-2-5-9)13(17)10-6-3-7-11(14)12(10)16(18)19/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyDKCKZQABYWUKHH-UHFFFAOYSA-N
XLogP3.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.12
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

3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
2-amino-N-(cyclobutylmethyl)-N-methyl-3-nitrobenzamide
CID 112696757
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
2-amino-N-(cyclohexylmethyl)-N-methyl-3-nitrobenzamide
CID 115678607
N-(cyclobutylmethyl)-3-hydroxy-N,2-dimethylbenzamide
CID 82829035
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 103737148
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
N-(cyclopentylmethyl)-3-hydroxy-N,2-dimethylbenzamide
CID 82828965
2-amino-N-methyl-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 115878724
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide (CID 79832037) is 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide is CN(CC1CCC1)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide?
The InChIKey is DKCKZQABYWUKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-15(8-9-4-2-5-9)13(17)10-6-3-7-11(14)12(10)16(18)19/h3,6-7,9H,2,4-5,8H2,1H3.
What are the key properties of 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide?
3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide has a molecular weight of 282.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 79832037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).