3-methylbutyl nitrite;nitrous acid

C5H12N2O4 — CID 89396637

IUPAC3-methylbutyl nitrite;nitrous acid
SMILESCC(C)CCON=O.O=NO
InChIInChI=1S/C5H11NO2.HNO2/c1-5(2)3-4-8-6-7;2-1-3/h5H,3-4H2,1-2H3;(H,2,3)
InChIKeyOEKXELQNEPTFTM-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.87
Rot. Bonds4

About 3-methylbutyl nitrite;nitrous acid

3-methylbutyl nitrite;nitrous acid (PubChem CID 89396637) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-methylbutyl nitrite;nitrous acid.

Molecular Properties

Compound Name3-methylbutyl nitrite;nitrous acid
PubChem CID89396637
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Name3-methylbutyl nitrite;nitrous acid
SMILESCC(C)CCON=O.O=NO
InChIInChI=1S/C5H11NO2.HNO2/c1-5(2)3-4-8-6-7;2-1-3/h5H,3-4H2,1-2H3;(H,2,3)
InChIKeyOEKXELQNEPTFTM-UHFFFAOYSA-N
XLogP1.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.87
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'}

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Related Compounds

3-methylbutyl nitrite;nitric acid
CID 87133513
2-methylbutyl nitrite;3-methylbutyl nitrite
CID 24687
3-methylbutyl hydrogen sulfite
CID 22742081
3-methylbutoxygallane
CID 174485666
4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid
CID 173099376
[(2R)-2-hydroxypropyl] nitrite
CID 150898470
1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline
CID 157464341
3-methylbutyl 2-hydroxypropaneperoxoate
CID 91454060
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methylbutoxymethanediol
CID 54490534
3-methylbutyl acetate;oxophosphanium
CID 159706016

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl nitrite;nitrous acid?
The IUPAC name of 3-methylbutyl nitrite;nitrous acid (CID 89396637) is 3-methylbutyl nitrite;nitrous acid.
What is the SMILES notation for 3-methylbutyl nitrite;nitrous acid?
The canonical SMILES for 3-methylbutyl nitrite;nitrous acid is CC(C)CCON=O.O=NO.
What is the InChIKey of 3-methylbutyl nitrite;nitrous acid?
The InChIKey is OEKXELQNEPTFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.HNO2/c1-5(2)3-4-8-6-7;2-1-3/h5H,3-4H2,1-2H3;(H,2,3).
What are the key properties of 3-methylbutyl nitrite;nitrous acid?
3-methylbutyl nitrite;nitrous acid has a molecular weight of 164.16 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl nitrite;nitrous acid is sourced from PubChem (CID 89396637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).