3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine

C12H15N3O4 — CID 79462948

IUPAC3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
SMILESNC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C12H15N3O4/c13-7-1-2-8(3-7)14-9-4-11-12(19-6-18-11)5-10(9)15(16)17/h4-5,7-8,14H,1-3,6,13H2
InChIKeyVHZTVADJNAYPAQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.62
Rot. Bonds3

About 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine

3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine (PubChem CID 79462948) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
PubChem CID79462948
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
SMILESNC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C12H15N3O4/c13-7-1-2-8(3-7)14-9-4-11-12(19-6-18-11)5-10(9)15(16)17/h4-5,7-8,14H,1-3,6,13H2
InChIKeyVHZTVADJNAYPAQ-UHFFFAOYSA-N
XLogP1.62
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79942355
N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
CID 64762015
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
N-(4,4-dimethylthian-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79954651

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine?
The IUPAC name of 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine (CID 79462948) is 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine?
The canonical SMILES for 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine is NC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C1.
What is the InChIKey of 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine?
The InChIKey is VHZTVADJNAYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-7-1-2-8(3-7)14-9-4-11-12(19-6-18-11)5-10(9)15(16)17/h4-5,7-8,14H,1-3,6,13H2.
What are the key properties of 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine?
3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine has a molecular weight of 265.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 79462948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).