(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C10H9NO3 — CID 22595325

IUPAC(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESN#CC1(/C=C/C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C10H9NO3/c11-7-10(6-3-9(13)14)4-1-8(12)2-5-10/h1-4,6,12H,5H2,(H,13,14)/b6-3+
InChIKeyISPSCRIPINTHFK-ZZXKWVIFSA-N
MW191.19 g/mol
LogP1.54
Rot. Bonds2

About (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 22595325) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID22595325
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESN#CC1(/C=C/C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C10H9NO3/c11-7-10(6-3-9(13)14)4-1-8(12)2-5-10/h1-4,6,12H,5H2,(H,13,14)/b6-3+
InChIKeyISPSCRIPINTHFK-ZZXKWVIFSA-N
XLogP1.54
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
CID 141380895
[1-[amino(carboxy)methyl]-4-hydroxycyclohexa-2,4-dien-1-yl]-methylazanium
CID 163688740
(E)-but-2-enedioic acid;cyanamide
CID 87555130
4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde
CID 141495406
(E)-3-(1-aminocyclopropyl)prop-2-enoic acid
CID 6438535
bis[(1,4-dihydroxycyclohexa-2,4-diene-1-carbonyl)oxy]lead
CID 172556014
4-phenylcyclohexa-1,5-diene-1,4-diol
CID 22065259
lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
CID 172704496
4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
CID 69194228
(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 70093156
3-(3-cyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
CID 162936709
N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
CID 150841676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 22595325) is (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is N#CC1(/C=C/C(=O)O)C=CC(O)=CC1.
What is the InChIKey of (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is ISPSCRIPINTHFK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H9NO3/c11-7-10(6-3-9(13)14)4-1-8(12)2-5-10/h1-4,6,12H,5H2,(H,13,14)/b6-3+.
What are the key properties of (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyano-4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 22595325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).