(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid

C7H9NO2 — CID 88561116

IUPAC(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid
SMILESC=C/C(N)=C/C(=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(8)4-5(2)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4-
InChIKeyBFAANAZNNYMXOG-XQRVVYSFSA-N
MW139.15 g/mol
LogP0.66
Rot. Bonds3

About (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid

(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid (PubChem CID 88561116) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid
PubChem CID88561116
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid
SMILESC=C/C(N)=C/C(=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(8)4-5(2)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4-
InChIKeyBFAANAZNNYMXOG-XQRVVYSFSA-N
XLogP0.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.66
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 (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid?
The IUPAC name of (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid (CID 88561116) is (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid?
The canonical SMILES for (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid is C=C/C(N)=C/C(=C)C(=O)O.
What is the InChIKey of (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid?
The InChIKey is BFAANAZNNYMXOG-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6(8)4-5(2)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4-.
What are the key properties of (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid?
(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 88561116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).