2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide

C14H17ClN2O4 — CID 103742297

IUPAC2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
SMILESCOC1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1(C)C
InChIInChI=1S/C14H17ClN2O4/c1-14(2)11(7-12(14)21-3)16-13(18)9-5-4-8(17(19)20)6-10(9)15/h4-6,11-12H,7H2,1-3H3,(H,16,18)
InChIKeyAMKZBOYLTZSISD-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide

2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide (PubChem CID 103742297) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
PubChem CID103742297
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
SMILESCOC1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1(C)C
InChIInChI=1S/C14H17ClN2O4/c1-14(2)11(7-12(14)21-3)16-13(18)9-5-4-8(17(19)20)6-10(9)15/h4-6,11-12H,7H2,1-3H3,(H,16,18)
InChIKeyAMKZBOYLTZSISD-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
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

2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
2-chloro-N-(1-ethyl-4,4-dimethylpyrrolidin-3-yl)-4-nitrobenzamide
CID 136561634
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
CID 90624151
N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
CID 97309175
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
2-iodo-N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252946
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
5-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methylbenzamide
CID 113252943
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide (CID 103742297) is 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide is COC1CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C1(C)C.
What is the InChIKey of 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide?
The InChIKey is AMKZBOYLTZSISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(2)11(7-12(14)21-3)16-13(18)9-5-4-8(17(19)20)6-10(9)15/h4-6,11-12H,7H2,1-3H3,(H,16,18).
What are the key properties of 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide?
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide is sourced from PubChem (CID 103742297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).