3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol

C10H11NO4 — CID 169453917

IUPAC3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(C=CCO)ccc1CO
InChIInChI=1S/C10H11NO4/c12-5-1-2-8-3-4-9(7-13)10(6-8)11(14)15/h1-4,6,12-13H,5,7H2
InChIKeyGYFMCHWWNOOSOM-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.09
Rot. Bonds4

About 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol

3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol (PubChem CID 169453917) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
PubChem CID169453917
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(C=CCO)ccc1CO
InChIInChI=1S/C10H11NO4/c12-5-1-2-8-3-4-9(7-13)10(6-8)11(14)15/h1-4,6,12-13H,5,7H2
InChIKeyGYFMCHWWNOOSOM-UHFFFAOYSA-N
XLogP1.09
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.09
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'}

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Related Compounds

3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
3-[4-(hydroxymethyl)-3-methylphenyl]prop-2-en-1-ol
CID 169453245
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
CID 169453634
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(2,4,5-trinitrophenyl)methanol
CID 53422846
3-(6-nitro-3-pyridinyl)prop-2-en-1-ol
CID 169453290
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
[3-[2-[3-(hydroxymethyl)-4-nitrophenyl]ethenyl]phenyl]methanol
CID 67708717
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol (CID 169453917) is 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol is O=[N+]([O-])c1cc(C=CCO)ccc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol?
The InChIKey is GYFMCHWWNOOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-5-1-2-8-3-4-9(7-13)10(6-8)11(14)15/h1-4,6,12-13H,5,7H2.
What are the key properties of 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol?
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol has a molecular weight of 209.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol is sourced from PubChem (CID 169453917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).