(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid

C10H9NO2 — CID 89261226

IUPAC(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILES[H]/N=C1\C=CC(=C)C=C1/C=C/C(=O)O
InChIInChI=1S/C10H9NO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H2,(H,12,13)/b5-3+,11-9+
InChIKeyWHUXKTARLARTPY-QHROSOOBSA-N
MW175.19 g/mol
LogP1.70
Rot. Bonds2

About (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid

(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid (PubChem CID 89261226) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
PubChem CID89261226
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILES[H]/N=C1\C=CC(=C)C=C1/C=C/C(=O)O
InChIInChI=1S/C10H9NO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H2,(H,12,13)/b5-3+,11-9+
InChIKeyWHUXKTARLARTPY-QHROSOOBSA-N
XLogP1.70
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid
CID 137462849
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid (CID 89261226) is (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid is [H]/N=C1\C=CC(=C)C=C1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is WHUXKTARLARTPY-QHROSOOBSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H2,(H,12,13)/b5-3+,11-9+.
What are the key properties of (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 89261226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).