2-nitropropan-1-amine

C3H8N2O2 — CID 21276889

IUPAC2-nitropropan-1-amine
SMILESCC(CN)[N+](=O)[O-]
InChIInChI=1S/C3H8N2O2/c1-3(2-4)5(6)7/h3H,2,4H2,1H3
InChIKeyBTDMPUMMELSUIO-UHFFFAOYSA-N
MW104.11 g/mol
LogP-0.39
Rot. Bonds2

About 2-nitropropan-1-amine

2-nitropropan-1-amine (PubChem CID 21276889) has the molecular formula C3H8N2O2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 2-nitropropan-1-amine.

Molecular Properties

Compound Name2-nitropropan-1-amine
PubChem CID21276889
Molecular FormulaC3H8N2O2
Molecular Weight104.11 g/mol
Exact Mass104.06
IUPAC Name2-nitropropan-1-amine
SMILESCC(CN)[N+](=O)[O-]
InChIInChI=1S/C3H8N2O2/c1-3(2-4)5(6)7/h3H,2,4H2,1H3
InChIKeyBTDMPUMMELSUIO-UHFFFAOYSA-N
XLogP-0.39
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-nitropropan-1-amine?
The IUPAC name of 2-nitropropan-1-amine (CID 21276889) is 2-nitropropan-1-amine.
What is the SMILES notation for 2-nitropropan-1-amine?
The canonical SMILES for 2-nitropropan-1-amine is CC(CN)[N+](=O)[O-].
What is the InChIKey of 2-nitropropan-1-amine?
The InChIKey is BTDMPUMMELSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O2/c1-3(2-4)5(6)7/h3H,2,4H2,1H3.
What are the key properties of 2-nitropropan-1-amine?
2-nitropropan-1-amine has a molecular weight of 104.11 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropan-1-amine is sourced from PubChem (CID 21276889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).