4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol

C13H13N3O2 — CID 135612559

IUPAC4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccccn1)c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O2/c1-9(11-6-5-10(17)8-12(11)18)15-16-13-4-2-3-7-14-13/h2-8,17-18H,1H3,(H,14,16)/b15-9+
InChIKeyRRGRHODFOMKBMB-OQLLNIDSSA-N
MW243.27 g/mol
LogP2.33
Rot. Bonds3

About 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol

4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol (PubChem CID 135612559) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol
PubChem CID135612559
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccccn1)c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O2/c1-9(11-6-5-10(17)8-12(11)18)15-16-13-4-2-3-7-14-13/h2-8,17-18H,1H3,(H,14,16)/b15-9+
InChIKeyRRGRHODFOMKBMB-OQLLNIDSSA-N
XLogP2.33
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenol
CID 135846344
acetic acid;N-[1-(2,4-dichlorophenyl)ethylideneamino]pyridin-2-amine
CID 73243218
2,4-dihydroxy-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872905
N-[1-(4-phenylphenyl)ethylideneamino]pyridin-2-amine
CID 3582287
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]pyridin-2-amine
CID 6145584
N-[(Z)-1-(4-bromophenyl)ethylideneamino]pyridin-2-amine
CID 6273160
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]pyridin-2-amine
CID 4546533
N-[(Z)-1-(4-ethylphenyl)ethylideneamino]pyridin-2-amine
CID 9121645
4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 142674599
N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]pyridin-2-amine
CID 9121631
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol (CID 135612559) is 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol is C/C(=N\Nc1ccccn1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol?
The InChIKey is RRGRHODFOMKBMB-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9(11-6-5-10(17)8-12(11)18)15-16-13-4-2-3-7-14-13/h2-8,17-18H,1H3,(H,14,16)/b15-9+.
What are the key properties of 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol?
4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol has a molecular weight of 243.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135612559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).