4-(4-nitroanilino)benzene-1,2-diol

C12H10N2O4 — CID 154216315

IUPAC4-(4-nitroanilino)benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Nc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C12H10N2O4/c15-11-6-3-9(7-12(11)16)13-8-1-4-10(5-2-8)14(17)18/h1-7,13,15-16H
InChIKeyPEBCFRXIHWVYAJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.75
Rot. Bonds3

About 4-(4-nitroanilino)benzene-1,2-diol

4-(4-nitroanilino)benzene-1,2-diol (PubChem CID 154216315) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(4-nitroanilino)benzene-1,2-diol.

Molecular Properties

Compound Name4-(4-nitroanilino)benzene-1,2-diol
PubChem CID154216315
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(4-nitroanilino)benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Nc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C12H10N2O4/c15-11-6-3-9(7-12(11)16)13-8-1-4-10(5-2-8)14(17)18/h1-7,13,15-16H
InChIKeyPEBCFRXIHWVYAJ-UHFFFAOYSA-N
XLogP2.75
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitroanilino)phenol
CID 14224817
4-(4-nitroanilino)benzamide
CID 11265357
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-(3,4-dihydroxyphenyl)-2-(4-nitrophenoxy)benzamide
CID 70868013
3-(methylsulfinylmethyl)-N-(4-nitrophenyl)aniline
CID 133430833
cyclohexene;4-nitrobenzene-1,2-diol
CID 174564201
N-bromo-4-nitroaniline
CID 54285277
1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
CID 22503929
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)benzene-1,2-diol?
The IUPAC name of 4-(4-nitroanilino)benzene-1,2-diol (CID 154216315) is 4-(4-nitroanilino)benzene-1,2-diol.
What is the SMILES notation for 4-(4-nitroanilino)benzene-1,2-diol?
The canonical SMILES for 4-(4-nitroanilino)benzene-1,2-diol is O=[N+]([O-])c1ccc(Nc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-(4-nitroanilino)benzene-1,2-diol?
The InChIKey is PEBCFRXIHWVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11-6-3-9(7-12(11)16)13-8-1-4-10(5-2-8)14(17)18/h1-7,13,15-16H.
What are the key properties of 4-(4-nitroanilino)benzene-1,2-diol?
4-(4-nitroanilino)benzene-1,2-diol has a molecular weight of 246.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)benzene-1,2-diol is sourced from PubChem (CID 154216315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).