3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one

C16H19NO2 — CID 91597941

IUPAC3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2cccc(CN=O)c2)C(=O)CC1
InChIInChI=1S/C16H19NO2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17-19/h4-5,7,10H,2-3,6,8-9,11H2,1H3
InChIKeyKQWGJWGYMRPQRJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.26
Rot. Bonds6

About 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one

3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 91597941) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one
PubChem CID91597941
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2cccc(CN=O)c2)C(=O)CC1
InChIInChI=1S/C16H19NO2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17-19/h4-5,7,10H,2-3,6,8-9,11H2,1H3
InChIKeyKQWGJWGYMRPQRJ-UHFFFAOYSA-N
XLogP4.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-[2-butyl-5-(hydroxyiminomethyl)cyclopenten-1-yl]phenyl]methanol
CID 174528362
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one (CID 91597941) is 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one is CCCCC1=C(c2cccc(CN=O)c2)C(=O)CC1.
What is the InChIKey of 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is KQWGJWGYMRPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17-19/h4-5,7,10H,2-3,6,8-9,11H2,1H3.
What are the key properties of 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one?
3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[3-(nitrosomethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 91597941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).