1-nitrobutan-2-amine

C4H10N2O2 — CID 22561429

IUPAC1-nitrobutan-2-amine
SMILESCCC(N)C[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-2-4(5)3-6(7)8/h4H,2-3,5H2,1H3
InChIKeyRWBBSYUPNNWQQW-UHFFFAOYSA-N
MW118.14 g/mol
LogP0.00
Rot. Bonds3

About 1-nitrobutan-2-amine

1-nitrobutan-2-amine (PubChem CID 22561429) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 1-nitrobutan-2-amine.

Molecular Properties

Compound Name1-nitrobutan-2-amine
PubChem CID22561429
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC Name1-nitrobutan-2-amine
SMILESCCC(N)C[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2/c1-2-4(5)3-6(7)8/h4H,2-3,5H2,1H3
InChIKeyRWBBSYUPNNWQQW-UHFFFAOYSA-N
XLogP0.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 50.00
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 1-nitrobutan-2-amine?
The IUPAC name of 1-nitrobutan-2-amine (CID 22561429) is 1-nitrobutan-2-amine.
What is the SMILES notation for 1-nitrobutan-2-amine?
The canonical SMILES for 1-nitrobutan-2-amine is CCC(N)C[N+](=O)[O-].
What is the InChIKey of 1-nitrobutan-2-amine?
The InChIKey is RWBBSYUPNNWQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-2-4(5)3-6(7)8/h4H,2-3,5H2,1H3.
What are the key properties of 1-nitrobutan-2-amine?
1-nitrobutan-2-amine has a molecular weight of 118.14 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobutan-2-amine is sourced from PubChem (CID 22561429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).