2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid

C17H13NO3 — CID 140895193

IUPAC2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid
SMILES[C-]#[N+]c1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)CCC2
InChIInChI=1S/C17H13NO3/c1-18-12-7-10-3-2-4-13(10)15(9-12)11-5-6-14(17(20)21)16(19)8-11/h5-9,19H,2-4H2,(H,20,21)
InChIKeyHKJFKZRIOKKBHV-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.80
Rot. Bonds2

About 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid

2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid (PubChem CID 140895193) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid
PubChem CID140895193
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid
SMILES[C-]#[N+]c1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)CCC2
InChIInChI=1S/C17H13NO3/c1-18-12-7-10-3-2-4-13(10)15(9-12)11-5-6-14(17(20)21)16(19)8-11/h5-9,19H,2-4H2,(H,20,21)
InChIKeyHKJFKZRIOKKBHV-UHFFFAOYSA-N
XLogP3.80
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
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 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid?
The IUPAC name of 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid (CID 140895193) is 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid is [C-]#[N+]c1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)CCC2.
What is the InChIKey of 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid?
The InChIKey is HKJFKZRIOKKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-18-12-7-10-3-2-4-13(10)15(9-12)11-5-6-14(17(20)21)16(19)8-11/h5-9,19H,2-4H2,(H,20,21).
What are the key properties of 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid?
2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid is sourced from PubChem (CID 140895193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).