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

C13H15ClN2O3 — CID 103873302

IUPAC3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
SMILESCCC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C13H15ClN2O3/c1-2-13(5-6-13)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)
InChIKeyTWDLEJRXVQCPAJ-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.17
Rot. Bonds5

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

3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide (PubChem CID 103873302) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
PubChem CID103873302
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
SMILESCCC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C13H15ClN2O3/c1-2-13(5-6-13)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)
InChIKeyTWDLEJRXVQCPAJ-UHFFFAOYSA-N
XLogP3.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.17
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-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
CID 103993332
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide (CID 103873302) is 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide is CCC1(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide?
The InChIKey is TWDLEJRXVQCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-2-13(5-6-13)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-ethylcyclopropyl)methyl]-4-nitrobenzamide?
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide has a molecular weight of 282.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 103873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).