3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide

C13H15ClN2O4 — CID 103993332

IUPAC3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O4/c1-20-13(5-2-6-13)8-15-12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyFHTUMAYTNOILSX-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.55
Rot. Bonds5

About 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide

3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide (PubChem CID 103993332) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
PubChem CID103993332
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O4/c1-20-13(5-2-6-13)8-15-12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyFHTUMAYTNOILSX-UHFFFAOYSA-N
XLogP2.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.55
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-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
4-chloro-N-[(1-methoxycyclobutyl)methyl]-3-sulfamoylbenzamide
CID 103991217
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide (CID 103993332) is 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide is COC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCC1.
What is the InChIKey of 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide?
The InChIKey is FHTUMAYTNOILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-13(5-2-6-13)8-15-12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide?
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 103993332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).