2-iodo-1-nitrosobutane

C4H8INO — CID 146931102

IUPAC2-iodo-1-nitrosobutane
SMILESCCC(I)CN=O
InChIInChI=1S/C4H8INO/c1-2-4(5)3-6-7/h4H,2-3H2,1H3
InChIKeyAFANLPRWLUNJPD-UHFFFAOYSA-N
MW213.02 g/mol
LogP1.97
Rot. Bonds3

About 2-iodo-1-nitrosobutane

2-iodo-1-nitrosobutane (PubChem CID 146931102) has the molecular formula C4H8INO and a molecular weight of 213.02 g/mol. Its IUPAC name is 2-iodo-1-nitrosobutane.

Molecular Properties

Compound Name2-iodo-1-nitrosobutane
PubChem CID146931102
Molecular FormulaC4H8INO
Molecular Weight213.02 g/mol
Exact Mass212.97
IUPAC Name2-iodo-1-nitrosobutane
SMILESCCC(I)CN=O
InChIInChI=1S/C4H8INO/c1-2-4(5)3-6-7/h4H,2-3H2,1H3
InChIKeyAFANLPRWLUNJPD-UHFFFAOYSA-N
XLogP1.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-nitrosobutane?
The IUPAC name of 2-iodo-1-nitrosobutane (CID 146931102) is 2-iodo-1-nitrosobutane.
What is the SMILES notation for 2-iodo-1-nitrosobutane?
The canonical SMILES for 2-iodo-1-nitrosobutane is CCC(I)CN=O.
What is the InChIKey of 2-iodo-1-nitrosobutane?
The InChIKey is AFANLPRWLUNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8INO/c1-2-4(5)3-6-7/h4H,2-3H2,1H3.
What are the key properties of 2-iodo-1-nitrosobutane?
2-iodo-1-nitrosobutane has a molecular weight of 213.02 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-nitrosobutane is sourced from PubChem (CID 146931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).