N-(2,2-dinitropropyl)cyclohexanamine

C9H17N3O4 — CID 534726

IUPACN-(2,2-dinitropropyl)cyclohexanamine
SMILESCC(CNC1CCCCC1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-9(11(13)14,12(15)16)7-10-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3
InChIKeyNAXMHKJDAKLRTG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.18
Rot. Bonds5

About N-(2,2-dinitropropyl)cyclohexanamine

N-(2,2-dinitropropyl)cyclohexanamine (PubChem CID 534726) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)cyclohexanamine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)cyclohexanamine
PubChem CID534726
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC NameN-(2,2-dinitropropyl)cyclohexanamine
SMILESCC(CNC1CCCCC1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-9(11(13)14,12(15)16)7-10-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3
InChIKeyNAXMHKJDAKLRTG-UHFFFAOYSA-N
XLogP1.18
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dinitropropyl)cyclohexanamine?
The IUPAC name of N-(2,2-dinitropropyl)cyclohexanamine (CID 534726) is N-(2,2-dinitropropyl)cyclohexanamine.
What is the SMILES notation for N-(2,2-dinitropropyl)cyclohexanamine?
The canonical SMILES for N-(2,2-dinitropropyl)cyclohexanamine is CC(CNC1CCCCC1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)cyclohexanamine?
The InChIKey is NAXMHKJDAKLRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(11(13)14,12(15)16)7-10-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3.
What are the key properties of N-(2,2-dinitropropyl)cyclohexanamine?
N-(2,2-dinitropropyl)cyclohexanamine has a molecular weight of 231.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dinitropropyl)cyclohexanamine is sourced from PubChem (CID 534726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).