[3-(hydroxymethyl)-5-nitrophenyl]methanol

C8H9NO4 — CID 603032

IUPAC[3-(hydroxymethyl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)cc(CO)c1
InChIInChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2
InChIKeyFTLFITNFXXERLN-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.58
Rot. Bonds3

About [3-(hydroxymethyl)-5-nitrophenyl]methanol

[3-(hydroxymethyl)-5-nitrophenyl]methanol (PubChem CID 603032) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-nitrophenyl]methanol
PubChem CID603032
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name[3-(hydroxymethyl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)cc(CO)c1
InChIInChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2
InChIKeyFTLFITNFXXERLN-UHFFFAOYSA-N
XLogP0.58
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.58
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'}

Analyze [3-(hydroxymethyl)-5-nitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(aminomethyl)-5-nitrophenyl]methanol
CID 143211941
(3-methyl-5-nitrophenyl)methanol
CID 14033015
[3-(hydroxymethyl)-5-nitrophenyl]boronic acid
CID 140787923
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
CID 159308340
[3-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 59325579
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
nitrobenzene;phenylmethanol
CID 160558550
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-nitrophenyl]methanol?
The IUPAC name of [3-(hydroxymethyl)-5-nitrophenyl]methanol (CID 603032) is [3-(hydroxymethyl)-5-nitrophenyl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-5-nitrophenyl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-5-nitrophenyl]methanol is O=[N+]([O-])c1cc(CO)cc(CO)c1.
What is the InChIKey of [3-(hydroxymethyl)-5-nitrophenyl]methanol?
The InChIKey is FTLFITNFXXERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2.
What are the key properties of [3-(hydroxymethyl)-5-nitrophenyl]methanol?
[3-(hydroxymethyl)-5-nitrophenyl]methanol has a molecular weight of 183.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-nitrophenyl]methanol is sourced from PubChem (CID 603032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).