(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone

C16H9NO3 — CID 23545391

IUPAC(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone
SMILES[C-]#[N+]c1ccc2c(C(=O)c3ccccc3)c(O)oc2c1
InChIInChI=1S/C16H9NO3/c1-17-11-7-8-12-13(9-11)20-16(19)14(12)15(18)10-5-3-2-4-6-10/h2-9,19H
InChIKeyFCBIVKGVUGHLBF-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.92
Rot. Bonds2

About (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone

(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone (PubChem CID 23545391) has the molecular formula C16H9NO3 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone
PubChem CID23545391
Molecular FormulaC16H9NO3
Molecular Weight263.25 g/mol
Exact Mass263.06
IUPAC Name(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone
SMILES[C-]#[N+]c1ccc2c(C(=O)c3ccccc3)c(O)oc2c1
InChIInChI=1S/C16H9NO3/c1-17-11-7-8-12-13(9-11)20-16(19)14(12)15(18)10-5-3-2-4-6-10/h2-9,19H
InChIKeyFCBIVKGVUGHLBF-UHFFFAOYSA-N
XLogP3.92
TPSA54.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-(2-hydroxy-1-benzofuran-3-yl)methanone
CID 137124147
[3-(aminomethyl)phenyl]-(2-hydroxy-1-benzofuran-3-yl)methanone
CID 172732812
3-isocyanobenzoic acid
CID 20667055
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
7-isocyano-4-methylchromen-2-one
CID 12971176
N-(4-isocyanophenyl)benzamide
CID 58674132
diphenylmethanone
CID 3102
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
ethane;N-(4-isocyanophenyl)benzamide
CID 91305596
(3,4-dibenzoylnaphthalen-2-yl)-phenylmethanone
CID 67114355

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone?
The IUPAC name of (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone (CID 23545391) is (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone.
What is the SMILES notation for (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone?
The canonical SMILES for (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone is [C-]#[N+]c1ccc2c(C(=O)c3ccccc3)c(O)oc2c1.
What is the InChIKey of (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone?
The InChIKey is FCBIVKGVUGHLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3/c1-17-11-7-8-12-13(9-11)20-16(19)14(12)15(18)10-5-3-2-4-6-10/h2-9,19H.
What are the key properties of (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone?
(2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone has a molecular weight of 263.25 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-isocyano-1-benzofuran-3-yl)-phenylmethanone is sourced from PubChem (CID 23545391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).