(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid

C7H8ClNO2 — CID 88583543

IUPAC(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid
SMILESC=C(Cl)/C=C\C(=C/N)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-5(8)2-3-6(4-9)7(10)11/h2-4H,1,9H2,(H,10,11)/b3-2-,6-4+
InChIKeyUZPYJKSYCPFACV-MGLVMYNNSA-N
MW173.60 g/mol
LogP1.22
Rot. Bonds3

About (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid

(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid (PubChem CID 88583543) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid
PubChem CID88583543
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid
SMILESC=C(Cl)/C=C\C(=C/N)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-5(8)2-3-6(4-9)7(10)11/h2-4H,1,9H2,(H,10,11)/b3-2-,6-4+
InChIKeyUZPYJKSYCPFACV-MGLVMYNNSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid (CID 88583543) is (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid is C=C(Cl)/C=C\C(=C/N)C(=O)O.
What is the InChIKey of (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid?
The InChIKey is UZPYJKSYCPFACV-MGLVMYNNSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-5(8)2-3-6(4-9)7(10)11/h2-4H,1,9H2,(H,10,11)/b3-2-,6-4+.
What are the key properties of (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid?
(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid has a molecular weight of 173.60 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid is sourced from PubChem (CID 88583543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).