N-cyclopropyl-3-nitro-2-(propylamino)benzamide

C13H17N3O3 — CID 112580551

IUPACN-cyclopropyl-3-nitro-2-(propylamino)benzamide
SMILESCCCNc1c(C(=O)NC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-8-14-12-10(13(17)15-9-6-7-9)4-3-5-11(12)16(18)19/h3-5,9,14H,2,6-8H2,1H3,(H,15,17)
InChIKeyOSWBIAGLQDVISL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.31
Rot. Bonds6

About N-cyclopropyl-3-nitro-2-(propylamino)benzamide

N-cyclopropyl-3-nitro-2-(propylamino)benzamide (PubChem CID 112580551) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-2-(propylamino)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-2-(propylamino)benzamide
PubChem CID112580551
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-cyclopropyl-3-nitro-2-(propylamino)benzamide
SMILESCCCNc1c(C(=O)NC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-8-14-12-10(13(17)15-9-6-7-9)4-3-5-11(12)16(18)19/h3-5,9,14H,2,6-8H2,1H3,(H,15,17)
InChIKeyOSWBIAGLQDVISL-UHFFFAOYSA-N
XLogP2.31
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.31
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

3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-cyclobutyl-3-fluoro-2-(propylamino)benzamide
CID 62662485
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
CID 150638066
N-(4-isocyanocyclohexyl)-2-nitrobenzamide
CID 123970448

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-2-(propylamino)benzamide?
The IUPAC name of N-cyclopropyl-3-nitro-2-(propylamino)benzamide (CID 112580551) is N-cyclopropyl-3-nitro-2-(propylamino)benzamide.
What is the SMILES notation for N-cyclopropyl-3-nitro-2-(propylamino)benzamide?
The canonical SMILES for N-cyclopropyl-3-nitro-2-(propylamino)benzamide is CCCNc1c(C(=O)NC2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-3-nitro-2-(propylamino)benzamide?
The InChIKey is OSWBIAGLQDVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-8-14-12-10(13(17)15-9-6-7-9)4-3-5-11(12)16(18)19/h3-5,9,14H,2,6-8H2,1H3,(H,15,17).
What are the key properties of N-cyclopropyl-3-nitro-2-(propylamino)benzamide?
N-cyclopropyl-3-nitro-2-(propylamino)benzamide has a molecular weight of 263.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-2-(propylamino)benzamide is sourced from PubChem (CID 112580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).