3,3-dinitropropan-1-amine

C3H7N3O4 — CID 15820033

IUPAC3,3-dinitropropan-1-amine
SMILESNCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2
InChIKeyAYCMSQSZGUOVAR-UHFFFAOYSA-N
MW149.11 g/mol
LogP-0.79
Rot. Bonds4

About 3,3-dinitropropan-1-amine

3,3-dinitropropan-1-amine (PubChem CID 15820033) has the molecular formula C3H7N3O4 and a molecular weight of 149.11 g/mol. Its IUPAC name is 3,3-dinitropropan-1-amine.

Molecular Properties

Compound Name3,3-dinitropropan-1-amine
PubChem CID15820033
Molecular FormulaC3H7N3O4
Molecular Weight149.11 g/mol
Exact Mass149.04
IUPAC Name3,3-dinitropropan-1-amine
SMILESNCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2
InChIKeyAYCMSQSZGUOVAR-UHFFFAOYSA-N
XLogP-0.79
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.11
LogP ≤ 5-0.79
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 3,3-dinitropropan-1-amine?
The IUPAC name of 3,3-dinitropropan-1-amine (CID 15820033) is 3,3-dinitropropan-1-amine.
What is the SMILES notation for 3,3-dinitropropan-1-amine?
The canonical SMILES for 3,3-dinitropropan-1-amine is NCCC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3-dinitropropan-1-amine?
The InChIKey is AYCMSQSZGUOVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2.
What are the key properties of 3,3-dinitropropan-1-amine?
3,3-dinitropropan-1-amine has a molecular weight of 149.11 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitropropan-1-amine is sourced from PubChem (CID 15820033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).