2-methylbutyl nitrite;3-methylbutyl nitrite

C10H22N2O4 — CID 24687

IUPAC2-methylbutyl nitrite;3-methylbutyl nitrite
SMILESCC(C)CCON=O.CCC(C)CON=O
InChIInChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3
InChIKeyXNCKCDBPEMSUFA-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.46
Rot. Bonds8

About 2-methylbutyl nitrite;3-methylbutyl nitrite

2-methylbutyl nitrite;3-methylbutyl nitrite (PubChem CID 24687) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylbutyl nitrite;3-methylbutyl nitrite.

Molecular Properties

Compound Name2-methylbutyl nitrite;3-methylbutyl nitrite
PubChem CID24687
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC Name2-methylbutyl nitrite;3-methylbutyl nitrite
SMILESCC(C)CCON=O.CCC(C)CON=O
InChIInChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3
InChIKeyXNCKCDBPEMSUFA-UHFFFAOYSA-N
XLogP3.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;nitrous acid
CID 89396637
3-methylbutyl nitrite;nitric acid
CID 87133513
(2-methyl-1,9-dinitrosooxynonan-4-yl) nitrite
CID 57104673
2-aminobutyl nitrite
CID 87072378
bis(2-methylbutyl) sulfite
CID 87261553
[(2R)-2-hydroxypropyl] nitrite
CID 150898470
methane;1-methoxy-2-methylbutane
CID 159281556
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
N-(2-methylbutoxy)butan-2-imine
CID 123385525
ethane;1-methoxy-2-methylbutane;propane
CID 143686071
2,6,10,14,18,22,26-heptamethyloctacosane
CID 6428605
2-(3-methylbutoxy)butyl formate
CID 58489169

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl nitrite;3-methylbutyl nitrite?
The IUPAC name of 2-methylbutyl nitrite;3-methylbutyl nitrite (CID 24687) is 2-methylbutyl nitrite;3-methylbutyl nitrite.
What is the SMILES notation for 2-methylbutyl nitrite;3-methylbutyl nitrite?
The canonical SMILES for 2-methylbutyl nitrite;3-methylbutyl nitrite is CC(C)CCON=O.CCC(C)CON=O.
What is the InChIKey of 2-methylbutyl nitrite;3-methylbutyl nitrite?
The InChIKey is XNCKCDBPEMSUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3.
What are the key properties of 2-methylbutyl nitrite;3-methylbutyl nitrite?
2-methylbutyl nitrite;3-methylbutyl nitrite has a molecular weight of 234.30 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl nitrite;3-methylbutyl nitrite is sourced from PubChem (CID 24687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).