3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide

C13H17ClN2O4 — CID 115541151

IUPAC3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17)
InChIKeyDMHJNFCBJZRIRV-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.79
Rot. Bonds7

About 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide

3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide (PubChem CID 115541151) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
PubChem CID115541151
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17)
InChIKeyDMHJNFCBJZRIRV-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115549148
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-bromo-2-chloro-N-(1-methoxypentan-2-yl)benzamide
CID 113402978
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide (CID 115541151) is 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide is CCCC(COC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The InChIKey is DMHJNFCBJZRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17).
What are the key properties of 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115541151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).