(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide

C9H10N2O — CID 123530431

IUPAC(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide
SMILESCC1C=C(/C=N/C#N)C=CC1O
InChIInChI=1S/C9H10N2O/c1-7-4-8(5-11-6-10)2-3-9(7)12/h2-5,7,9,12H,1H3/b11-5+
InChIKeyFTLGWUQFQUVREQ-VZUCSPMQSA-N
MW162.19 g/mol
LogP1.03
Rot. Bonds1

About (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide

(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide (PubChem CID 123530431) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide.

Molecular Properties

Compound Name(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide
PubChem CID123530431
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide
SMILESCC1C=C(/C=N/C#N)C=CC1O
InChIInChI=1S/C9H10N2O/c1-7-4-8(5-11-6-10)2-3-9(7)12/h2-5,7,9,12H,1H3/b11-5+
InChIKeyFTLGWUQFQUVREQ-VZUCSPMQSA-N
XLogP1.03
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methylidene-6-methyliminohex-4-en-2-ol
CID 88267968
1-(2,3-Dihydropyridin-5-yl)but-3-en-1-ol
CID 121327394
3-(3,4-dihydro-2H-pyrrol-3-yl)-2-methylcyclohexa-2,4-dien-1-ol
CID 123216176
4-(Methyliminomethyl)cyclohexa-2,4-dien-1-ol
CID 123677955
(2E,3Z)-5-(2,3-dihydropyridin-5-yl)-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 141921339
2-[2-[(6-Hydroxycyclohexa-2,4-dien-1-yl)methylideneamino]ethyliminomethyl]cyclohexa-2,4-dien-1-ol
CID 142930611
(3E)-3-(methyliminomethyl)hexa-3,5-dien-2-ol
CID 143071584
(4E,6E)-4-(methyliminomethyl)octa-1,4,6-trien-3-ol
CID 163719440
2-(Methyliminomethyl)cyclohexa-2,4-dien-1-ol
CID 140603916
(2E,3Z)-5-(2,3-dihydropyridin-5-yl)-2-ethylidenehexa-3,5-dien-1-ol
CID 141921340
1-[(3Z,5E,8Z)-7-methyl-1-azacycloundeca-3,5,8,11-tetraen-5-yl]ethanol
CID 144315640

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide?
The IUPAC name of (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide (CID 123530431) is (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide.
What is the SMILES notation for (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide?
The canonical SMILES for (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide is CC1C=C(/C=N/C#N)C=CC1O.
What is the InChIKey of (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide?
The InChIKey is FTLGWUQFQUVREQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7-4-8(5-11-6-10)2-3-9(7)12/h2-5,7,9,12H,1H3/b11-5+.
What are the key properties of (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide?
(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide has a molecular weight of 162.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methylidenecyanamide is sourced from PubChem (CID 123530431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).