2-chloro-3-oxopent-4-enenitrile

C5H4ClNO — CID 141438323

IUPAC2-chloro-3-oxopent-4-enenitrile
SMILESC=CC(=O)C(Cl)C#N
InChIInChI=1S/C5H4ClNO/c1-2-5(8)4(6)3-7/h2,4H,1H2
InChIKeyNFTHDABHVVBGPB-UHFFFAOYSA-N
MW129.55 g/mol
LogP0.87
Rot. Bonds2

About 2-chloro-3-oxopent-4-enenitrile

2-chloro-3-oxopent-4-enenitrile (PubChem CID 141438323) has the molecular formula C5H4ClNO and a molecular weight of 129.55 g/mol. Its IUPAC name is 2-chloro-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name2-chloro-3-oxopent-4-enenitrile
PubChem CID141438323
Molecular FormulaC5H4ClNO
Molecular Weight129.55 g/mol
Exact Mass129.00
IUPAC Name2-chloro-3-oxopent-4-enenitrile
SMILESC=CC(=O)C(Cl)C#N
InChIInChI=1S/C5H4ClNO/c1-2-5(8)4(6)3-7/h2,4H,1H2
InChIKeyNFTHDABHVVBGPB-UHFFFAOYSA-N
XLogP0.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.55
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-oxopent-4-enal
CID 173426703
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
2-cyanobut-3-enoic acid
CID 22446665
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
prop-2-enoic acid;hexahydrate
CID 172682107
prop-2-enoyl chloride
CID 23168843
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-methyl-3-oxopent-4-enal
CID 123435726
prop-2-enyl 3-cyanobutanoate
CID 173307961
3-cyanatopropyl prop-2-enoate
CID 54399248
prop-2-enyl 2-cyanobutanoate
CID 88802392
(2S)-2-hydroxybut-3-enenitrile
CID 11115982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxopent-4-enenitrile?
The IUPAC name of 2-chloro-3-oxopent-4-enenitrile (CID 141438323) is 2-chloro-3-oxopent-4-enenitrile.
What is the SMILES notation for 2-chloro-3-oxopent-4-enenitrile?
The canonical SMILES for 2-chloro-3-oxopent-4-enenitrile is C=CC(=O)C(Cl)C#N.
What is the InChIKey of 2-chloro-3-oxopent-4-enenitrile?
The InChIKey is NFTHDABHVVBGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO/c1-2-5(8)4(6)3-7/h2,4H,1H2.
What are the key properties of 2-chloro-3-oxopent-4-enenitrile?
2-chloro-3-oxopent-4-enenitrile has a molecular weight of 129.55 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxopent-4-enenitrile is sourced from PubChem (CID 141438323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).