1-chloro-3-methyl-2-nitrosobutane

C5H10ClNO — CID 22338293

IUPAC1-chloro-3-methyl-2-nitrosobutane
SMILESCC(C)C(CCl)N=O
InChIInChI=1S/C5H10ClNO/c1-4(2)5(3-6)7-8/h4-5H,3H2,1-2H3
InChIKeyNSQGIHJSHIAWIW-UHFFFAOYSA-N
MW135.59 g/mol
LogP2.02
Rot. Bonds3

About 1-chloro-3-methyl-2-nitrosobutane

1-chloro-3-methyl-2-nitrosobutane (PubChem CID 22338293) has the molecular formula C5H10ClNO and a molecular weight of 135.59 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-nitrosobutane.

Molecular Properties

Compound Name1-chloro-3-methyl-2-nitrosobutane
PubChem CID22338293
Molecular FormulaC5H10ClNO
Molecular Weight135.59 g/mol
Exact Mass135.05
IUPAC Name1-chloro-3-methyl-2-nitrosobutane
SMILESCC(C)C(CCl)N=O
InChIInChI=1S/C5H10ClNO/c1-4(2)5(3-6)7-8/h4-5H,3H2,1-2H3
InChIKeyNSQGIHJSHIAWIW-UHFFFAOYSA-N
XLogP2.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-nitrosobutane?
The IUPAC name of 1-chloro-3-methyl-2-nitrosobutane (CID 22338293) is 1-chloro-3-methyl-2-nitrosobutane.
What is the SMILES notation for 1-chloro-3-methyl-2-nitrosobutane?
The canonical SMILES for 1-chloro-3-methyl-2-nitrosobutane is CC(C)C(CCl)N=O.
What is the InChIKey of 1-chloro-3-methyl-2-nitrosobutane?
The InChIKey is NSQGIHJSHIAWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO/c1-4(2)5(3-6)7-8/h4-5H,3H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-2-nitrosobutane?
1-chloro-3-methyl-2-nitrosobutane has a molecular weight of 135.59 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-nitrosobutane is sourced from PubChem (CID 22338293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).