2,3-dihydroxybutanedioic acid;2-methoxyaniline

C11H15NO7 — CID 175318404

IUPAC2,3-dihydroxybutanedioic acid;2-methoxyaniline
SMILESCOc1ccccc1N.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H9NO.C4H6O6/c1-9-7-5-3-2-4-6(7)8;5-1(3(7)8)2(6)4(9)10/h2-5H,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQQBYOJSXZTUZDI-UHFFFAOYSA-N
MW273.24 g/mol
LogP-0.85
Rot. Bonds4

About 2,3-dihydroxybutanedioic acid;2-methoxyaniline

2,3-dihydroxybutanedioic acid;2-methoxyaniline (PubChem CID 175318404) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-methoxyaniline.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-methoxyaniline
PubChem CID175318404
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2,3-dihydroxybutanedioic acid;2-methoxyaniline
SMILESCOc1ccccc1N.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H9NO.C4H6O6/c1-9-7-5-3-2-4-6(7)8;5-1(3(7)8)2(6)4(9)10/h2-5H,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQQBYOJSXZTUZDI-UHFFFAOYSA-N
XLogP-0.85
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxyaniline;4-methylaniline
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(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
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2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
CID 54194776
(4-amino-3-methoxyphenyl)-phenylmethanol
CID 67532906
2-methoxyaniline;methyl N-(5,6-diamino-2-pyridinyl)carbamate
CID 164909161

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-methoxyaniline?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-methoxyaniline (CID 175318404) is 2,3-dihydroxybutanedioic acid;2-methoxyaniline.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-methoxyaniline?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-methoxyaniline is COc1ccccc1N.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-methoxyaniline?
The InChIKey is QQBYOJSXZTUZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C4H6O6/c1-9-7-5-3-2-4-6(7)8;5-1(3(7)8)2(6)4(9)10/h2-5H,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-methoxyaniline?
2,3-dihydroxybutanedioic acid;2-methoxyaniline has a molecular weight of 273.24 g/mol, XLogP of -0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-methoxyaniline is sourced from PubChem (CID 175318404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).