[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine

C16H13ClN2O — CID 87637416

IUPAC[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILES[C-]#[N+]c1cc2c(c(-c3ccccc3Cl)c1)OC(CN)C2
InChIInChI=1S/C16H13ClN2O/c1-19-11-6-10-7-12(9-18)20-16(10)14(8-11)13-4-2-3-5-15(13)17/h2-6,8,12H,7,9,18H2
InChIKeyINIXDZDXGLGJKF-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.82
Rot. Bonds2

About [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine

[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 87637416) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID87637416
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILES[C-]#[N+]c1cc2c(c(-c3ccccc3Cl)c1)OC(CN)C2
InChIInChI=1S/C16H13ClN2O/c1-19-11-6-10-7-12(9-18)20-16(10)14(8-11)13-4-2-3-5-15(13)17/h2-6,8,12H,7,9,18H2
InChIKeyINIXDZDXGLGJKF-UHFFFAOYSA-N
XLogP3.82
TPSA39.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 87637416) is [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine is [C-]#[N+]c1cc2c(c(-c3ccccc3Cl)c1)OC(CN)C2.
What is the InChIKey of [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is INIXDZDXGLGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-19-11-6-10-7-12(9-18)20-16(10)14(8-11)13-4-2-3-5-15(13)17/h2-6,8,12H,7,9,18H2.
What are the key properties of [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 284.75 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-5-isocyano-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 87637416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).