N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide

C13H15N3O4 — CID 2829762

IUPACN-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide
SMILESCC(NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H15N3O4/c1-8(9-5-6-9)14-13(18)15-12(17)10-3-2-4-11(7-10)16(19)20/h2-4,7-9H,5-6H2,1H3,(H2,14,15,17,18)
InChIKeyRMSLASNQTWYYQO-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds4

About N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide

N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide (PubChem CID 2829762) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide
PubChem CID2829762
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide
SMILESCC(NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H15N3O4/c1-8(9-5-6-9)14-13(18)15-12(17)10-3-2-4-11(7-10)16(19)20/h2-4,7-9H,5-6H2,1H3,(H2,14,15,17,18)
InChIKeyRMSLASNQTWYYQO-UHFFFAOYSA-N
XLogP1.83
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
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

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
N-(cyclopropylmethyl)-3,5-dinitrobenzamide
CID 4374687
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N,4-dimethyl-3-nitrobenzamide
CID 710838
N-benzyl-3-nitrobenzamide
CID 347075
N-Methyl-3,5-dinitrobenzamide
CID 351138
N-isopropyl-2-nitrobenzamide
CID 738244
3,5-dinitro-N-(2-phenylethyl)benzamide
CID 351145

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide?
The IUPAC name of N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide (CID 2829762) is N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide?
The canonical SMILES for N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide is CC(NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide?
The InChIKey is RMSLASNQTWYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(9-5-6-9)14-13(18)15-12(17)10-3-2-4-11(7-10)16(19)20/h2-4,7-9H,5-6H2,1H3,(H2,14,15,17,18).
What are the key properties of N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide?
N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide has a molecular weight of 277.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethylcarbamoyl)-3-nitrobenzamide is sourced from PubChem (CID 2829762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).