2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid

C18H13NO4 — CID 135470507

IUPAC2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
SMILESCc1cccc(/N=C/C2=C(O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C18H13NO4/c1-10-5-4-8-14(15(10)18(22)23)19-9-13-16(20)11-6-2-3-7-12(11)17(13)21/h2-9,20H,1H3,(H,22,23)/b19-9+
InChIKeyKSZMMITXOCMJBE-DJKKODMXSA-N
MW307.31 g/mol
LogP3.56
Rot. Bonds3

About 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid

2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid (PubChem CID 135470507) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
PubChem CID135470507
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
SMILESCc1cccc(/N=C/C2=C(O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C18H13NO4/c1-10-5-4-8-14(15(10)18(22)23)19-9-13-16(20)11-6-2-3-7-12(11)17(13)21/h2-9,20H,1H3,(H,22,23)/b19-9+
InChIKeyKSZMMITXOCMJBE-DJKKODMXSA-N
XLogP3.56
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid?
The IUPAC name of 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid (CID 135470507) is 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid?
The canonical SMILES for 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid is Cc1cccc(/N=C/C2=C(O)c3ccccc3C2=O)c1C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid?
The InChIKey is KSZMMITXOCMJBE-DJKKODMXSA-N. The full InChI is InChI=1S/C18H13NO4/c1-10-5-4-8-14(15(10)18(22)23)19-9-13-16(20)11-6-2-3-7-12(11)17(13)21/h2-9,20H,1H3,(H,22,23)/b19-9+.
What are the key properties of 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid?
2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid has a molecular weight of 307.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid is sourced from PubChem (CID 135470507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).