[4-(deuteriomethyl)-2-nitrophenyl]methanol

C8H9NO3 — CID 58232059

IUPAC[4-(deuteriomethyl)-2-nitrophenyl]methanol
SMILES[2H]Cc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4,10H,5H2,1H3/i1D
InChIKeyQNJCSIZDJFUHBA-MICDWDOJSA-N
MW168.17 g/mol
LogP1.40
Rot. Bonds3

About [4-(deuteriomethyl)-2-nitrophenyl]methanol

[4-(deuteriomethyl)-2-nitrophenyl]methanol (PubChem CID 58232059) has the molecular formula C8H9NO3 and a molecular weight of 168.17 g/mol. Its IUPAC name is [4-(deuteriomethyl)-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(deuteriomethyl)-2-nitrophenyl]methanol
PubChem CID58232059
Molecular FormulaC8H9NO3
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name[4-(deuteriomethyl)-2-nitrophenyl]methanol
SMILES[2H]Cc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4,10H,5H2,1H3/i1D
InChIKeyQNJCSIZDJFUHBA-MICDWDOJSA-N
XLogP1.40
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
CID 89213889
CID 89213889
(2,4,5-trinitrophenyl)methanol
CID 53422846
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
(2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372488
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
4-(hydroxymethyl)-3-nitro-N-oxobenzamide
CID 118508346
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
CID 11264197
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
(3-nitronaphthalen-2-yl)methanol
CID 4076989

Frequently Asked Questions

What is the IUPAC name of [4-(deuteriomethyl)-2-nitrophenyl]methanol?
The IUPAC name of [4-(deuteriomethyl)-2-nitrophenyl]methanol (CID 58232059) is [4-(deuteriomethyl)-2-nitrophenyl]methanol.
What is the SMILES notation for [4-(deuteriomethyl)-2-nitrophenyl]methanol?
The canonical SMILES for [4-(deuteriomethyl)-2-nitrophenyl]methanol is [2H]Cc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(deuteriomethyl)-2-nitrophenyl]methanol?
The InChIKey is QNJCSIZDJFUHBA-MICDWDOJSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4,10H,5H2,1H3/i1D.
What are the key properties of [4-(deuteriomethyl)-2-nitrophenyl]methanol?
[4-(deuteriomethyl)-2-nitrophenyl]methanol has a molecular weight of 168.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(deuteriomethyl)-2-nitrophenyl]methanol is sourced from PubChem (CID 58232059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).