1-nitro-2-phenylethene-1,2-diol

C8H7NO4 — CID 139815015

IUPAC1-nitro-2-phenylethene-1,2-diol
SMILESO=[N+]([O-])C(O)=C(O)c1ccccc1
InChIInChI=1S/C8H7NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H
InChIKeyVMVWGPCQFWHBNF-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.71
Rot. Bonds2

About 1-nitro-2-phenylethene-1,2-diol

1-nitro-2-phenylethene-1,2-diol (PubChem CID 139815015) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 1-nitro-2-phenylethene-1,2-diol.

Molecular Properties

Compound Name1-nitro-2-phenylethene-1,2-diol
PubChem CID139815015
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name1-nitro-2-phenylethene-1,2-diol
SMILESO=[N+]([O-])C(O)=C(O)c1ccccc1
InChIInChI=1S/C8H7NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H
InChIKeyVMVWGPCQFWHBNF-UHFFFAOYSA-N
XLogP1.71
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

[(E)-1,2-diiodo-2-nitroethenyl]benzene
CID 10716017
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
sodium;benzoic acid;nitrate
CID 157126281
[(Z)-1,2-dinitroprop-1-enyl]benzene
CID 142001614
2-[nitro(phenyl)methylidene]propanedioic acid
CID 154443688
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
3-nitro-3-phenylprop-2-enoic acid
CID 54438335
nitromethane;1-phenylethanone
CID 91277497
benzoyl(nitro)azanide
CID 12719460
cadmium(2+) benzoate
CID 22051861
cobalt(3+) tribenzoate
CID 20537733
CID 12505640
CID 12505640

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-phenylethene-1,2-diol?
The IUPAC name of 1-nitro-2-phenylethene-1,2-diol (CID 139815015) is 1-nitro-2-phenylethene-1,2-diol.
What is the SMILES notation for 1-nitro-2-phenylethene-1,2-diol?
The canonical SMILES for 1-nitro-2-phenylethene-1,2-diol is O=[N+]([O-])C(O)=C(O)c1ccccc1.
What is the InChIKey of 1-nitro-2-phenylethene-1,2-diol?
The InChIKey is VMVWGPCQFWHBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,10-11H.
What are the key properties of 1-nitro-2-phenylethene-1,2-diol?
1-nitro-2-phenylethene-1,2-diol has a molecular weight of 181.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-phenylethene-1,2-diol is sourced from PubChem (CID 139815015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).