2-nitropentane-1,1-diol

C5H11NO4 — CID 172632614

IUPAC2-nitropentane-1,1-diol
SMILESCCCC(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-2-3-4(5(7)8)6(9)10/h4-5,7-8H,2-3H2,1H3
InChIKeySSDBWCNAQATHBZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.26
Rot. Bonds4

About 2-nitropentane-1,1-diol

2-nitropentane-1,1-diol (PubChem CID 172632614) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-nitropentane-1,1-diol.

Molecular Properties

Compound Name2-nitropentane-1,1-diol
PubChem CID172632614
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name2-nitropentane-1,1-diol
SMILESCCCC(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-2-3-4(5(7)8)6(9)10/h4-5,7-8H,2-3H2,1H3
InChIKeySSDBWCNAQATHBZ-UHFFFAOYSA-N
XLogP-0.26
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-nitropentane-1,1-diol?
The IUPAC name of 2-nitropentane-1,1-diol (CID 172632614) is 2-nitropentane-1,1-diol.
What is the SMILES notation for 2-nitropentane-1,1-diol?
The canonical SMILES for 2-nitropentane-1,1-diol is CCCC(C(O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropentane-1,1-diol?
The InChIKey is SSDBWCNAQATHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-2-3-4(5(7)8)6(9)10/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 2-nitropentane-1,1-diol?
2-nitropentane-1,1-diol has a molecular weight of 149.15 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropentane-1,1-diol is sourced from PubChem (CID 172632614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).