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

C14H17ClN2O3 — CID 103741375

IUPAC4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
SMILESCCC1(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C14H17ClN2O3/c1-2-14(6-3-7-14)9-16-13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyPLOOMTQKFLPMIT-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.56
Rot. Bonds5

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

4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide (PubChem CID 103741375) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
PubChem CID103741375
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
SMILESCCC1(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C14H17ClN2O3/c1-2-14(6-3-7-14)9-16-13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18)
InChIKeyPLOOMTQKFLPMIT-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.56
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

4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
CID 103993332
2-chloro-N-[(1-ethylcyclobutyl)methyl]pyridine-4-carboxamide
CID 103741389
N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
CID 104705327
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide (CID 103741375) is 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide is CCC1(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1.
What is the InChIKey of 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide?
The InChIKey is PLOOMTQKFLPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-14(6-3-7-14)9-16-13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,18).
What are the key properties of 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide?
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103741375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).