2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol

C16H16N2O4 — CID 136980380

IUPAC2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\N=C(/C)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C16H16N2O4/c1-9(13-7-11(19)3-5-15(13)21)17-18-10(2)14-8-12(20)4-6-16(14)22/h3-8,19-22H,1-2H3/b17-9+,18-10+
InChIKeyCJJDCCJLVCWRFZ-BEQMOXJMSA-N
MW300.31 g/mol
LogP2.74
Rot. Bonds3

About 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol

2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol (PubChem CID 136980380) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
PubChem CID136980380
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\N=C(/C)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C16H16N2O4/c1-9(13-7-11(19)3-5-15(13)21)17-18-10(2)14-8-12(20)4-6-16(14)22/h3-8,19-22H,1-2H3/b17-9+,18-10+
InChIKeyCJJDCCJLVCWRFZ-BEQMOXJMSA-N
XLogP2.74
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,4-diol
CID 135589061
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
2-[N-(2-hydroxyphenyl)-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137120822
2-[(Z)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136755547
2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 136862719
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
CID 135527034
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 135554989
2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
CID 172929445
2,5-dihydroxybenzoic acid;methanol
CID 174970806
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
CID 86168329
N-[(E)-1-(2,6-dihydroxyphenyl)ethylideneamino]-2,5-dihydroxybenzamide
CID 135647794
4-[(Z)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 135490404

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol (CID 136980380) is 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol is C/C(=N\N=C(/C)c1cc(O)ccc1O)c1cc(O)ccc1O.
What is the InChIKey of 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The InChIKey is CJJDCCJLVCWRFZ-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(13-7-11(19)3-5-15(13)21)17-18-10(2)14-8-12(20)4-6-16(14)22/h3-8,19-22H,1-2H3/b17-9+,18-10+.
What are the key properties of 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol?
2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol has a molecular weight of 300.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol is sourced from PubChem (CID 136980380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).