(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid

C12H13NO4 — CID 82159168

IUPAC(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C(=O)O)C/C2=N/O
InChIInChI=1S/C12H13NO4/c1-17-9-2-3-10-7(5-9)4-8(12(14)15)6-11(10)13-16/h2-3,5,8,16H,4,6H2,1H3,(H,14,15)/b13-11-
InChIKeyPYBNZLDNGQLTQB-QBFSEMIESA-N
MW235.24 g/mol
LogP1.52
Rot. Bonds2

About (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid

(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 82159168) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID82159168
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C(=O)O)C/C2=N/O
InChIInChI=1S/C12H13NO4/c1-17-9-2-3-10-7(5-9)4-8(12(14)15)6-11(10)13-16/h2-3,5,8,16H,4,6H2,1H3,(H,14,15)/b13-11-
InChIKeyPYBNZLDNGQLTQB-QBFSEMIESA-N
XLogP1.52
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.52
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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Related Compounds

(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
(4Z)-6-chloro-4-hydroxyimino-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 82159346
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
CID 86650493
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid (CID 82159168) is (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid is COc1ccc2c(c1)CC(C(=O)O)C/C2=N/O.
What is the InChIKey of (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is PYBNZLDNGQLTQB-QBFSEMIESA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-9-2-3-10-7(5-9)4-8(12(14)15)6-11(10)13-16/h2-3,5,8,16H,4,6H2,1H3,(H,14,15)/b13-11-.
What are the key properties of (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid?
(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-7-methoxy-2,3-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 82159168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).