1-chloro-1-nitrosobutane

C4H8ClNO — CID 91441735

IUPAC1-chloro-1-nitrosobutane
SMILESCCCC(Cl)N=O
InChIInChI=1S/C4H8ClNO/c1-2-3-4(5)6-7/h4H,2-3H2,1H3
InChIKeyOUJLKAJRQZDPSJ-UHFFFAOYSA-N
MW121.57 g/mol
LogP2.12
Rot. Bonds3

About 1-chloro-1-nitrosobutane

1-chloro-1-nitrosobutane (PubChem CID 91441735) has the molecular formula C4H8ClNO and a molecular weight of 121.57 g/mol. Its IUPAC name is 1-chloro-1-nitrosobutane.

Molecular Properties

Compound Name1-chloro-1-nitrosobutane
PubChem CID91441735
Molecular FormulaC4H8ClNO
Molecular Weight121.57 g/mol
Exact Mass121.03
IUPAC Name1-chloro-1-nitrosobutane
SMILESCCCC(Cl)N=O
InChIInChI=1S/C4H8ClNO/c1-2-3-4(5)6-7/h4H,2-3H2,1H3
InChIKeyOUJLKAJRQZDPSJ-UHFFFAOYSA-N
XLogP2.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.57
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-nitrosobutane?
The IUPAC name of 1-chloro-1-nitrosobutane (CID 91441735) is 1-chloro-1-nitrosobutane.
What is the SMILES notation for 1-chloro-1-nitrosobutane?
The canonical SMILES for 1-chloro-1-nitrosobutane is CCCC(Cl)N=O.
What is the InChIKey of 1-chloro-1-nitrosobutane?
The InChIKey is OUJLKAJRQZDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO/c1-2-3-4(5)6-7/h4H,2-3H2,1H3.
What are the key properties of 1-chloro-1-nitrosobutane?
1-chloro-1-nitrosobutane has a molecular weight of 121.57 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-nitrosobutane is sourced from PubChem (CID 91441735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).