1-nitrobutane-2,3-diol

C4H9NO4 — CID 131257567

IUPAC1-nitrobutane-2,3-diol
SMILESCC(O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-3(6)4(7)2-5(8)9/h3-4,6-7H,2H2,1H3
InChIKeyBSHYRZRYCWBDMX-UHFFFAOYSA-N
MW135.12 g/mol
LogP-1.00
Rot. Bonds3

About 1-nitrobutane-2,3-diol

1-nitrobutane-2,3-diol (PubChem CID 131257567) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-nitrobutane-2,3-diol.

Molecular Properties

Compound Name1-nitrobutane-2,3-diol
PubChem CID131257567
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name1-nitrobutane-2,3-diol
SMILESCC(O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-3(6)4(7)2-5(8)9/h3-4,6-7H,2H2,1H3
InChIKeyBSHYRZRYCWBDMX-UHFFFAOYSA-N
XLogP-1.00
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitrobutane-2,3-diol?
The IUPAC name of 1-nitrobutane-2,3-diol (CID 131257567) is 1-nitrobutane-2,3-diol.
What is the SMILES notation for 1-nitrobutane-2,3-diol?
The canonical SMILES for 1-nitrobutane-2,3-diol is CC(O)C(O)C[N+](=O)[O-].
What is the InChIKey of 1-nitrobutane-2,3-diol?
The InChIKey is BSHYRZRYCWBDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-3(6)4(7)2-5(8)9/h3-4,6-7H,2H2,1H3.
What are the key properties of 1-nitrobutane-2,3-diol?
1-nitrobutane-2,3-diol has a molecular weight of 135.12 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobutane-2,3-diol is sourced from PubChem (CID 131257567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).