[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol

C16H15NO4 — CID 67708717

IUPAC[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C=Cc2cccc(CO)c2)cc1CO
InChIInChI=1S/C16H15NO4/c18-10-14-3-1-2-12(8-14)4-5-13-6-7-16(17(20)21)15(9-13)11-19/h1-9,18-19H,10-11H2
InChIKeyVADXYHRGASZFQC-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.75
Rot. Bonds5

About [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol

[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol (PubChem CID 67708717) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol
PubChem CID67708717
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C=Cc2cccc(CO)c2)cc1CO
InChIInChI=1S/C16H15NO4/c18-10-14-3-1-2-12(8-14)4-5-13-6-7-16(17(20)21)15(9-13)11-19/h1-9,18-19H,10-11H2
InChIKeyVADXYHRGASZFQC-UHFFFAOYSA-N
XLogP2.75
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3-prop-1-enylphenyl)methanol
CID 73411411
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
3-[3-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 150777752
(2-nitrophenyl)methanol
CID 11923
[3-[(E)-2-(4-amino-3-methylphenyl)ethenyl]phenyl]methanol
CID 171107503
(3-nitronaphthalen-2-yl)methanol
CID 4076989
(2,4,5-trinitrophenyl)methanol
CID 53422846
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
methanol;(2-nitrophenyl)methanol
CID 70046885
2-nitro-4-[(E)-2-phenylethenyl]-1-propylbenzene
CID 155679320
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol?
The IUPAC name of [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol (CID 67708717) is [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol.
What is the SMILES notation for [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol?
The canonical SMILES for [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol is O=[N+]([O-])c1ccc(C=Cc2cccc(CO)c2)cc1CO.
What is the InChIKey of [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol?
The InChIKey is VADXYHRGASZFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-10-14-3-1-2-12(8-14)4-5-13-6-7-16(17(20)21)15(9-13)11-19/h1-9,18-19H,10-11H2.
What are the key properties of [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol?
[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol has a molecular weight of 285.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol is sourced from PubChem (CID 67708717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).