butyl nitrite;nitrous acid

C4H10N2O4 — CID 87733627

IUPACbutyl nitrite;nitrous acid
SMILESCCCCON=O.O=NO
InChIInChI=1S/C4H9NO2.HNO2/c1-2-3-4-7-5-6;2-1-3/h2-4H2,1H3;(H,2,3)
InChIKeyHSQIQSXOEZPHQW-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.63
Rot. Bonds4

About butyl nitrite;nitrous acid

butyl nitrite;nitrous acid (PubChem CID 87733627) has the molecular formula C4H10N2O4 and a molecular weight of 150.13 g/mol. Its IUPAC name is butyl nitrite;nitrous acid.

Molecular Properties

Compound Namebutyl nitrite;nitrous acid
PubChem CID87733627
Molecular FormulaC4H10N2O4
Molecular Weight150.13 g/mol
Exact Mass150.06
IUPAC Namebutyl nitrite;nitrous acid
SMILESCCCCON=O.O=NO
InChIInChI=1S/C4H9NO2.HNO2/c1-2-3-4-7-5-6;2-1-3/h2-4H2,1H3;(H,2,3)
InChIKeyHSQIQSXOEZPHQW-UHFFFAOYSA-N
XLogP1.63
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl nitrite;nitrous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl nitrite
CID 10996
Butyl nitrate
CID 13567
1,4-Butanediol, dinitrate
CID 76998
1,3-Butanediol, 1,3-dinitrate
CID 138747
1-nitrooxybutan-2-yl Nitrate
CID 89393
Butanediol dinitrate
CID 20029684
Butanonitrite
CID 53989121
Butan-1-ol nitrate
CID 20476502
Butan-1-ol;nitric acid
CID 21996756
Methyl nitrate;propyl nitrate
CID 22715342
Nitrous acid;pentyl nitrite
CID 87131846
3-Methylbutyl nitrite;nitric acid
CID 87133513

Frequently Asked Questions

What is the IUPAC name of butyl nitrite;nitrous acid?
The IUPAC name of butyl nitrite;nitrous acid (CID 87733627) is butyl nitrite;nitrous acid.
What is the SMILES notation for butyl nitrite;nitrous acid?
The canonical SMILES for butyl nitrite;nitrous acid is CCCCON=O.O=NO.
What is the InChIKey of butyl nitrite;nitrous acid?
The InChIKey is HSQIQSXOEZPHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.HNO2/c1-2-3-4-7-5-6;2-1-3/h2-4H2,1H3;(H,2,3).
What are the key properties of butyl nitrite;nitrous acid?
butyl nitrite;nitrous acid has a molecular weight of 150.13 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl nitrite;nitrous acid is sourced from PubChem (CID 87733627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).