N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline

C13H19N4O2+ — CID 7123175

IUPACN-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC1CC1
InChIInChI=1S/C13H18N4O2/c18-17(19)13-4-3-11(16-7-5-14-6-8-16)9-12(13)15-10-1-2-10/h3-4,9-10,14-15H,1-2,5-8H2/p+1
InChIKeyPLIVQOBEHAUGLU-UHFFFAOYSA-O
MW263.32 g/mol
LogP0.55
Rot. Bonds4

About N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline

N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline (PubChem CID 7123175) has the molecular formula C13H19N4O2+ and a molecular weight of 263.32 g/mol. Its IUPAC name is N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline.

Molecular Properties

Compound NameN-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
PubChem CID7123175
Molecular FormulaC13H19N4O2+
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC NameN-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC1CC1
InChIInChI=1S/C13H18N4O2/c18-17(19)13-4-3-11(16-7-5-14-6-8-16)9-12(13)15-10-1-2-10/h3-4,9-10,14-15H,1-2,5-8H2/p+1
InChIKeyPLIVQOBEHAUGLU-UHFFFAOYSA-O
XLogP0.55
TPSA75.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.55
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

1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
CID 162531108
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
CID 4519706
N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline
CID 4282856
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline?
The IUPAC name of N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline (CID 7123175) is N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline.
What is the SMILES notation for N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline?
The canonical SMILES for N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline is O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC1CC1.
What is the InChIKey of N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline?
The InChIKey is PLIVQOBEHAUGLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O2/c18-17(19)13-4-3-11(16-7-5-14-6-8-16)9-12(13)15-10-1-2-10/h3-4,9-10,14-15H,1-2,5-8H2/p+1.
What are the key properties of N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline?
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline has a molecular weight of 263.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline is sourced from PubChem (CID 7123175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).