1-iodo-4-nitrosobutane

C4H8INO — CID 163865230

IUPAC1-iodo-4-nitrosobutane
SMILESO=NCCCCI
InChIInChI=1S/C4H8INO/c5-3-1-2-4-6-7/h1-4H2
InChIKeyPGAYUBOWVOPJKH-UHFFFAOYSA-N
MW213.02 g/mol
LogP1.97
Rot. Bonds4

About 1-iodo-4-nitrosobutane

1-iodo-4-nitrosobutane (PubChem CID 163865230) has the molecular formula C4H8INO and a molecular weight of 213.02 g/mol. Its IUPAC name is 1-iodo-4-nitrosobutane.

Molecular Properties

Compound Name1-iodo-4-nitrosobutane
PubChem CID163865230
Molecular FormulaC4H8INO
Molecular Weight213.02 g/mol
Exact Mass212.97
IUPAC Name1-iodo-4-nitrosobutane
SMILESO=NCCCCI
InChIInChI=1S/C4H8INO/c5-3-1-2-4-6-7/h1-4H2
InChIKeyPGAYUBOWVOPJKH-UHFFFAOYSA-N
XLogP1.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-iodo-4-nitrosobutane?
The IUPAC name of 1-iodo-4-nitrosobutane (CID 163865230) is 1-iodo-4-nitrosobutane.
What is the SMILES notation for 1-iodo-4-nitrosobutane?
The canonical SMILES for 1-iodo-4-nitrosobutane is O=NCCCCI.
What is the InChIKey of 1-iodo-4-nitrosobutane?
The InChIKey is PGAYUBOWVOPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8INO/c5-3-1-2-4-6-7/h1-4H2.
What are the key properties of 1-iodo-4-nitrosobutane?
1-iodo-4-nitrosobutane has a molecular weight of 213.02 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-nitrosobutane is sourced from PubChem (CID 163865230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).