(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol

C7H8N2O — CID 145492707

IUPAC(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol
SMILES[H]/N=C1\C=CC(CO)=C\C1=N/[H]
InChIInChI=1S/C7H8N2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+
InChIKeyMPRCXRFPVULFNQ-CDJQDVQCSA-N
MW136.15 g/mol
LogP0.51
Rot. Bonds1

About (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol

(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol (PubChem CID 145492707) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol.

Molecular Properties

Compound Name(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol
PubChem CID145492707
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol
SMILES[H]/N=C1\C=CC(CO)=C\C1=N/[H]
InChIInChI=1S/C7H8N2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+
InChIKeyMPRCXRFPVULFNQ-CDJQDVQCSA-N
XLogP0.51
TPSA67.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine
CID 143996174
[(1E,4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]methanol
CID 123288429
2-chlorocyclohexa-2,5-diene-1,4-diimine
CID 53437151
4-fluoro-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 134381223
4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
CID 143629749
(4E)-4-(4-imino-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-imine
CID 11665908
4-(3,5-diphenylphenyl)cyclohexa-3,5-diene-1,2-diimine
CID 145117232
4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 12447
2,3-bis(5-methylhexan-2-yl)cyclohexa-2,5-diene-1,4-diimine
CID 89287511
2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol
CID 156777823
(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine
CID 143058011
2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline
CID 123487692

Frequently Asked Questions

What is the IUPAC name of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol (CID 145492707) is (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol is [H]/N=C1\C=CC(CO)=C\C1=N/[H].
What is the InChIKey of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is MPRCXRFPVULFNQ-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H8N2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+.
What are the key properties of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol?
(3,4-diiminocyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 136.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 145492707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).