N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide

C13H15N3O4 — CID 761570

IUPACN-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
SMILESC[C@H](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)/t8-/m0/s1
InChIKeyRMSLASNQTWYYQO-QMMMGPOBSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds4

About N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide

N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide (PubChem CID 761570) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
PubChem CID761570
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
SMILESC[C@H](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)/t8-/m0/s1
InChIKeyRMSLASNQTWYYQO-QMMMGPOBSA-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'}

Analyze N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
CID 97309175

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide?
The IUPAC name of N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide (CID 761570) is N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide?
The canonical SMILES for N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide is C[C@H](NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide?
The InChIKey is RMSLASNQTWYYQO-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide?
N-[[(1S)-1-cyclopropylethyl]carbamoyl]-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-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide is sourced from PubChem (CID 761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).