(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

C10H11NO4 — CID 6052920

IUPAC(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N\O)CCC2
InChIInChI=1S/C10H11NO4/c1-5-8-6(11-14)3-2-4-7(8)15-9(5)10(12)13/h14H,2-4H2,1H3,(H,12,13)/b11-6-
InChIKeyCNONEGZGIONNGW-WDZFZDKYSA-N
MW209.20 g/mol
LogP1.80
Rot. Bonds1

About (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (PubChem CID 6052920) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
PubChem CID6052920
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N\O)CCC2
InChIInChI=1S/C10H11NO4/c1-5-8-6(11-14)3-2-4-7(8)15-9(5)10(12)13/h14H,2-4H2,1H3,(H,12,13)/b11-6-
InChIKeyCNONEGZGIONNGW-WDZFZDKYSA-N
XLogP1.80
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (CID 6052920) is (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1/C(=N\O)CCC2.
What is the InChIKey of (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The InChIKey is CNONEGZGIONNGW-WDZFZDKYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-8-6(11-14)3-2-4-7(8)15-9(5)10(12)13/h14H,2-4H2,1H3,(H,12,13)/b11-6-.
What are the key properties of (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
(4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 6052920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).