4-chlorobutyl nitrite

C4H8ClNO2 — CID 55302210

IUPAC4-chlorobutyl nitrite
SMILESO=NOCCCCCl
InChIInChI=1S/C4H8ClNO2/c5-3-1-2-4-8-6-7/h1-4H2
InChIKeySJFZLTVBTQATDM-UHFFFAOYSA-N
MW137.57 g/mol
LogP1.70
Rot. Bonds5

About 4-chlorobutyl nitrite

4-chlorobutyl nitrite (PubChem CID 55302210) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is 4-chlorobutyl nitrite.

Molecular Properties

Compound Name4-chlorobutyl nitrite
PubChem CID55302210
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name4-chlorobutyl nitrite
SMILESO=NOCCCCCl
InChIInChI=1S/C4H8ClNO2/c5-3-1-2-4-8-6-7/h1-4H2
InChIKeySJFZLTVBTQATDM-UHFFFAOYSA-N
XLogP1.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chlorohexyl nitrite
CID 157010723
butyl nitrite;propyl nitrite
CID 88771471
bis(4-chlorobutyl) hexanedioate
CID 21195037
16-(trioxidanylperoxyperoxy)hexadecyl nitrite
CID 88540912
tris(4-chlorobutyl) borate
CID 88505816
bis(4-chlorobutyl) butanedioate
CID 87755662
1-chloro-6-[2-(2-chloroethoxy)ethoxy]hexane
CID 176729124
13-chlorotridecyl dihydrogen phosphate
CID 87684789
25-chloropentacosyl dihydrogen phosphate
CID 87683690
8-chlorooctyl acetate
CID 527879
ethyl N-(3-chloropropoxy)ethanimidate
CID 71339989
1-chloro-14-ethoxytetradecane
CID 173330502

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl nitrite?
The IUPAC name of 4-chlorobutyl nitrite (CID 55302210) is 4-chlorobutyl nitrite.
What is the SMILES notation for 4-chlorobutyl nitrite?
The canonical SMILES for 4-chlorobutyl nitrite is O=NOCCCCCl.
What is the InChIKey of 4-chlorobutyl nitrite?
The InChIKey is SJFZLTVBTQATDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2/c5-3-1-2-4-8-6-7/h1-4H2.
What are the key properties of 4-chlorobutyl nitrite?
4-chlorobutyl nitrite has a molecular weight of 137.57 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl nitrite is sourced from PubChem (CID 55302210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).