1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol

C7H12N2O — CID 66768938

IUPAC1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC1C=C(N)C=CC1(N)O
InChIInChI=1S/C7H12N2O/c1-5-4-6(8)2-3-7(5,9)10/h2-5,10H,8-9H2,1H3
InChIKeyOKPVTYRKYQLNRW-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.32
Rot. Bonds

About 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol

1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 66768938) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID66768938
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC1C=C(N)C=CC1(N)O
InChIInChI=1S/C7H12N2O/c1-5-4-6(8)2-3-7(5,9)10/h2-5,10H,8-9H2,1H3
InChIKeyOKPVTYRKYQLNRW-UHFFFAOYSA-N
XLogP-0.32
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol (CID 66768938) is 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol is CC1C=C(N)C=CC1(N)O.
What is the InChIKey of 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is OKPVTYRKYQLNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5-4-6(8)2-3-7(5,9)10/h2-5,10H,8-9H2,1H3.
What are the key properties of 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol?
1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 140.19 g/mol, XLogP of -0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 66768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).