1-N-cyclopropyl-4-nitrobenzene-1,2-diamine

C9H11N3O2 — CID 46941382

IUPAC1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NC1CC1
InChIInChI=1S/C9H11N3O2/c10-8-5-7(12(13)14)3-4-9(8)11-6-1-2-6/h3-6,11H,1-2,10H2
InChIKeyPHCMNECVJVGQIF-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.75
Rot. Bonds3

About 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine

1-N-cyclopropyl-4-nitrobenzene-1,2-diamine (PubChem CID 46941382) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
PubChem CID46941382
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NC1CC1
InChIInChI=1S/C9H11N3O2/c10-8-5-7(12(13)14)3-4-9(8)11-6-1-2-6/h3-6,11H,1-2,10H2
InChIKeyPHCMNECVJVGQIF-UHFFFAOYSA-N
XLogP1.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
CID 66093467
2-hydrazinyl-5-nitroaniline
CID 130769325
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
CID 114121297
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine (CID 46941382) is 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NC1CC1.
What is the InChIKey of 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine?
The InChIKey is PHCMNECVJVGQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-8-5-7(12(13)14)3-4-9(8)11-6-1-2-6/h3-6,11H,1-2,10H2.
What are the key properties of 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine?
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine has a molecular weight of 193.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 46941382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).