(5-nitro-1-benzothiophen-3-yl)methanol

C9H7NO3S — CID 11790454

IUPAC(5-nitro-1-benzothiophen-3-yl)methanol
SMILESO=[N+]([O-])c1ccc2scc(CO)c2c1
InChIInChI=1S/C9H7NO3S/c11-4-6-5-14-9-2-1-7(10(12)13)3-8(6)9/h1-3,5,11H,4H2
InChIKeyQVHQRXZPAWWMPT-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.30
Rot. Bonds2

About (5-nitro-1-benzothiophen-3-yl)methanol

(5-nitro-1-benzothiophen-3-yl)methanol (PubChem CID 11790454) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is (5-nitro-1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name(5-nitro-1-benzothiophen-3-yl)methanol
PubChem CID11790454
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name(5-nitro-1-benzothiophen-3-yl)methanol
SMILESO=[N+]([O-])c1ccc2scc(CO)c2c1
InChIInChI=1S/C9H7NO3S/c11-4-6-5-14-9-2-1-7(10(12)13)3-8(6)9/h1-3,5,11H,4H2
InChIKeyQVHQRXZPAWWMPT-UHFFFAOYSA-N
XLogP2.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

4-(5-nitro-1-benzothiophen-3-yl)pyridine
CID 22462549
3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
CID 121220407
(2-iodo-5-nitrophenyl)methanol
CID 118269742
3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
(2-isocyano-4-nitrophenyl)methanol
CID 23398293
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
CID 75510404

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1-benzothiophen-3-yl)methanol?
The IUPAC name of (5-nitro-1-benzothiophen-3-yl)methanol (CID 11790454) is (5-nitro-1-benzothiophen-3-yl)methanol.
What is the SMILES notation for (5-nitro-1-benzothiophen-3-yl)methanol?
The canonical SMILES for (5-nitro-1-benzothiophen-3-yl)methanol is O=[N+]([O-])c1ccc2scc(CO)c2c1.
What is the InChIKey of (5-nitro-1-benzothiophen-3-yl)methanol?
The InChIKey is QVHQRXZPAWWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-4-6-5-14-9-2-1-7(10(12)13)3-8(6)9/h1-3,5,11H,4H2.
What are the key properties of (5-nitro-1-benzothiophen-3-yl)methanol?
(5-nitro-1-benzothiophen-3-yl)methanol has a molecular weight of 209.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 11790454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).