2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol

C9H9NO4 — CID 24988512

IUPAC2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
SMILESC/C(=C\c1cc(O)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(10(13)14)4-7-5-8(11)2-3-9(7)12/h2-5,11-12H,1H3/b6-4+
InChIKeyIMPOBBJMJFCWER-GQCTYLIASA-N
MW195.17 g/mol
LogP1.74
Rot. Bonds2

About 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol

2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol (PubChem CID 24988512) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
PubChem CID24988512
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
SMILESC/C(=C\c1cc(O)ccc1O)[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(10(13)14)4-7-5-8(11)2-3-9(7)12/h2-5,11-12H,1H3/b6-4+
InChIKeyIMPOBBJMJFCWER-GQCTYLIASA-N
XLogP1.74
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
CID 96838868
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
CID 67342127
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
4-fluoro-2-[(E)-2-nitrobut-1-enyl]phenol
CID 169099113
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
2-nitroprop-1-enylbenzene
CID 12807
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol (CID 24988512) is 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol is C/C(=C\c1cc(O)ccc1O)[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol?
The InChIKey is IMPOBBJMJFCWER-GQCTYLIASA-N. The full InChI is InChI=1S/C9H9NO4/c1-6(10(13)14)4-7-5-8(11)2-3-9(7)12/h2-5,11-12H,1H3/b6-4+.
What are the key properties of 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol?
2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol has a molecular weight of 195.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol is sourced from PubChem (CID 24988512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).