(E)-4-chloro-2-cyanohex-2-enoic acid

C7H8ClNO2 — CID 87486472

IUPAC(E)-4-chloro-2-cyanohex-2-enoic acid
SMILESCCC(Cl)/C=C(\C#N)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-2-6(8)3-5(4-9)7(10)11/h3,6H,2H2,1H3,(H,10,11)/b5-3+
InChIKeyYIQRSYPDFGIZTN-HWKANZROSA-N
MW173.60 g/mol
LogP1.54
Rot. Bonds3

About (E)-4-chloro-2-cyanohex-2-enoic acid

(E)-4-chloro-2-cyanohex-2-enoic acid (PubChem CID 87486472) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is (E)-4-chloro-2-cyanohex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-chloro-2-cyanohex-2-enoic acid
PubChem CID87486472
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name(E)-4-chloro-2-cyanohex-2-enoic acid
SMILESCCC(Cl)/C=C(\C#N)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-2-6(8)3-5(4-9)7(10)11/h3,6H,2H2,1H3,(H,10,11)/b5-3+
InChIKeyYIQRSYPDFGIZTN-HWKANZROSA-N
XLogP1.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanopent-2-enoic acid
CID 53421663
2-cyano-5-ethyloct-2-enoic acid
CID 154063775
CID 139264803
CID 139264803
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
CID 175468977
4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid
CID 146547370
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
2-cyano-6-methylhept-2-enoic acid
CID 57060321
3-chloro-2-oxopentanoic acid
CID 87224435
(E)-4-methyl-2-propanoylpent-2-enenitrile
CID 134386324
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
2-cyano-5-propoxypent-2-enoic acid
CID 90825047

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-2-cyanohex-2-enoic acid?
The IUPAC name of (E)-4-chloro-2-cyanohex-2-enoic acid (CID 87486472) is (E)-4-chloro-2-cyanohex-2-enoic acid.
What is the SMILES notation for (E)-4-chloro-2-cyanohex-2-enoic acid?
The canonical SMILES for (E)-4-chloro-2-cyanohex-2-enoic acid is CCC(Cl)/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-4-chloro-2-cyanohex-2-enoic acid?
The InChIKey is YIQRSYPDFGIZTN-HWKANZROSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-2-6(8)3-5(4-9)7(10)11/h3,6H,2H2,1H3,(H,10,11)/b5-3+.
What are the key properties of (E)-4-chloro-2-cyanohex-2-enoic acid?
(E)-4-chloro-2-cyanohex-2-enoic acid has a molecular weight of 173.60 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-2-cyanohex-2-enoic acid is sourced from PubChem (CID 87486472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).