(2-isocyano-4-nitrophenyl)methanol

C8H6N2O3 — CID 23398293

IUPAC(2-isocyano-4-nitrophenyl)methanol
SMILES[C-]#[N+]c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C8H6N2O3/c1-9-8-4-7(10(12)13)3-2-6(8)5-11/h2-4,11H,5H2
InChIKeyDEZIGVXFQTVIHP-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.64
Rot. Bonds2

About (2-isocyano-4-nitrophenyl)methanol

(2-isocyano-4-nitrophenyl)methanol (PubChem CID 23398293) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is (2-isocyano-4-nitrophenyl)methanol.

Molecular Properties

Compound Name(2-isocyano-4-nitrophenyl)methanol
PubChem CID23398293
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name(2-isocyano-4-nitrophenyl)methanol
SMILES[C-]#[N+]c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C8H6N2O3/c1-9-8-4-7(10(12)13)3-2-6(8)5-11/h2-4,11H,5H2
InChIKeyDEZIGVXFQTVIHP-UHFFFAOYSA-N
XLogP1.64
TPSA67.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-iodo-5-nitrophenyl)methanol
CID 118269742
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727781
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
2-ethyl-5-nitrophenol
CID 18980077
azane;2-(2-hydroxyethyl)-5-nitrophenol
CID 19911095
2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide
CID 173482683

Frequently Asked Questions

What is the IUPAC name of (2-isocyano-4-nitrophenyl)methanol?
The IUPAC name of (2-isocyano-4-nitrophenyl)methanol (CID 23398293) is (2-isocyano-4-nitrophenyl)methanol.
What is the SMILES notation for (2-isocyano-4-nitrophenyl)methanol?
The canonical SMILES for (2-isocyano-4-nitrophenyl)methanol is [C-]#[N+]c1cc([N+](=O)[O-])ccc1CO.
What is the InChIKey of (2-isocyano-4-nitrophenyl)methanol?
The InChIKey is DEZIGVXFQTVIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-9-8-4-7(10(12)13)3-2-6(8)5-11/h2-4,11H,5H2.
What are the key properties of (2-isocyano-4-nitrophenyl)methanol?
(2-isocyano-4-nitrophenyl)methanol has a molecular weight of 178.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyano-4-nitrophenyl)methanol is sourced from PubChem (CID 23398293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).