4-(2-nitro-2-phenylethenyl)benzene-1,2-diol

C14H11NO4 — CID 76948542

IUPAC4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
SMILESO=[N+]([O-])C(=Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C14H11NO4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H
InChIKeyGBVJOKUDBHYFSZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.87
Rot. Bonds3

About 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol

4-(2-nitro-2-phenylethenyl)benzene-1,2-diol (PubChem CID 76948542) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
PubChem CID76948542
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
SMILESO=[N+]([O-])C(=Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C14H11NO4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H
InChIKeyGBVJOKUDBHYFSZ-UHFFFAOYSA-N
XLogP2.87
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
CID 76996214
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 77052850
2-methyl-5-[(E)-2-nitro-2-phenylethenyl]pyridine
CID 104823179
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
CID 22080485
3-nitro-3-phenylprop-2-enoic acid
CID 54438335
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide
CID 91585974
benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol?
The IUPAC name of 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol (CID 76948542) is 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol is O=[N+]([O-])C(=Cc1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol?
The InChIKey is GBVJOKUDBHYFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-13-7-6-10(9-14(13)17)8-12(15(18)19)11-4-2-1-3-5-11/h1-9,16-17H.
What are the key properties of 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol?
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol has a molecular weight of 257.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitro-2-phenylethenyl)benzene-1,2-diol is sourced from PubChem (CID 76948542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).