butan-2-yl nitrite

C4H9NO2 — CID 13544

IUPACbutan-2-yl nitrite
SMILESCCC(C)ON=O
InChIInChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3
InChIKeyNFGNZNFBQAGBJA-UHFFFAOYSA-N
MW103.12 g/mol
LogP1.48
Rot. Bonds3

About butan-2-yl nitrite

butan-2-yl nitrite (PubChem CID 13544) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is butan-2-yl nitrite.

Molecular Properties

Compound Namebutan-2-yl nitrite
PubChem CID13544
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Namebutan-2-yl nitrite
SMILESCCC(C)ON=O
InChIInChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3
InChIKeyNFGNZNFBQAGBJA-UHFFFAOYSA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl nitrite
CID 10996
Isopropyl nitrate
CID 15575
Isopropyl nitrite
CID 10929
Butyl nitrate
CID 13567
2-Butyl nitrate
CID 79123
Pentan-2-yl nitrate
CID 89563
Butane-2,3-diyl dinitrate
CID 93031
3-methylbutan-2-yl Nitrate
CID 86192
Pentan-3-yl nitrate
CID 92403
3-Hexanol, nitrate
CID 92404
2-Pentyl nitrite
CID 11007874
Pentan-3-yl nitrite
CID 71320533

Frequently Asked Questions

What is the IUPAC name of butan-2-yl nitrite?
The IUPAC name of butan-2-yl nitrite (CID 13544) is butan-2-yl nitrite.
What is the SMILES notation for butan-2-yl nitrite?
The canonical SMILES for butan-2-yl nitrite is CCC(C)ON=O.
What is the InChIKey of butan-2-yl nitrite?
The InChIKey is NFGNZNFBQAGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-3-4(2)7-5-6/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl nitrite?
butan-2-yl nitrite has a molecular weight of 103.12 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl nitrite is sourced from PubChem (CID 13544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).