(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid

C9H11NO2 — CID 138502887

IUPAC(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C(=C)N)C(=O)O
InChIInChI=1S/C9H11NO2/c1-3-4-8(9(11)12)6-5-7(2)10/h3-6H,1-2,10H2,(H,11,12)/b6-5-,8-4+
InChIKeyDEPNBPFCAFTAHD-QNMAEOQASA-N
MW165.19 g/mol
LogP1.21
Rot. Bonds4

About (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid

(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid (PubChem CID 138502887) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid
PubChem CID138502887
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C/C(=C)N)C(=O)O
InChIInChI=1S/C9H11NO2/c1-3-4-8(9(11)12)6-5-7(2)10/h3-6H,1-2,10H2,(H,11,12)/b6-5-,8-4+
InChIKeyDEPNBPFCAFTAHD-QNMAEOQASA-N
XLogP1.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.21
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)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid (CID 138502887) is (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid is C=C/C=C(\C=C/C(=C)N)C(=O)O.
What is the InChIKey of (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid?
The InChIKey is DEPNBPFCAFTAHD-QNMAEOQASA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-4-8(9(11)12)6-5-7(2)10/h3-6H,1-2,10H2,(H,11,12)/b6-5-,8-4+.
What are the key properties of (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid?
(2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-amino-2-prop-2-enylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 138502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).