2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide

C13H11N3O4 — CID 136726174

IUPAC2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide
SMILES[H]/N=C1\C(=O)C=C(Nc2ccccc2O)C(O)=C1C(N)=O
InChIInChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20)/b14-11+
InChIKeySEONSXGJDVCLRR-SDNWHVSQSA-N
MW273.25 g/mol
LogP0.59
Rot. Bonds3

About 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide

2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide (PubChem CID 136726174) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide
PubChem CID136726174
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide
SMILES[H]/N=C1\C(=O)C=C(Nc2ccccc2O)C(O)=C1C(N)=O
InChIInChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20)/b14-11+
InChIKeySEONSXGJDVCLRR-SDNWHVSQSA-N
XLogP0.59
TPSA136.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyanilino)anilino]phenol
CID 19351988
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
CID 3626997
3-(2-hydroxyanilino)-4-methylcyclobut-3-ene-1,2-dione
CID 59107996
2-[4-(2-hydroxyanilino)anilino]phenol
CID 67211974
4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide
CID 137270252
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
2-(1,2,4-thiadiazol-3-ylamino)phenol
CID 70302069
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
8-amino-4,5,7-trihydroxy-1-iminonaphthalen-2-one
CID 155907017
2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
CID 177429502
1-hydroxy-3-oxoindene-2-carboximidamide
CID 137242051
6-(2-hydroxyanilino)pyridazine-4-carboxylic acid
CID 136965896

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide (CID 136726174) is 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide is [H]/N=C1\C(=O)C=C(Nc2ccccc2O)C(O)=C1C(N)=O.
What is the InChIKey of 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is SEONSXGJDVCLRR-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20)/b14-11+.
What are the key properties of 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide?
2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-hydroxyanilino)-6-imino-5-oxocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 136726174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).