2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine

C9H10ClI2NO3 — CID 162022992

IUPAC2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine
SMILESCNc1cc(Cl)cc(C(O)C(=O)O)c1.II
InChIInChI=1S/C9H10ClNO3.I2/c1-11-7-3-5(2-6(10)4-7)8(12)9(13)14;1-2/h2-4,8,11-12H,1H3,(H,13,14);
InChIKeyYUZKNMPDXUGWJG-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.27
Rot. Bonds3

About 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine

2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine (PubChem CID 162022992) has the molecular formula C9H10ClI2NO3 and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine.

Molecular Properties

Compound Name2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine
PubChem CID162022992
Molecular FormulaC9H10ClI2NO3
Molecular Weight469.44 g/mol
Exact Mass468.84
IUPAC Name2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine
SMILESCNc1cc(Cl)cc(C(O)C(=O)O)c1.II
InChIInChI=1S/C9H10ClNO3.I2/c1-11-7-3-5(2-6(10)4-7)8(12)9(13)14;1-2/h2-4,8,11-12H,1H3,(H,13,14);
InChIKeyYUZKNMPDXUGWJG-UHFFFAOYSA-N
XLogP3.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-5-hydroxyphenyl)-2-hydroxyacetic acid
CID 72775330
2-(3-chloro-5-ethylphenyl)-2-hydroxyacetic acid
CID 117305915
(2S)-2-(3-chloro-5-fluorooxyphenyl)-2-hydroxyacetic acid
CID 11183620
2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid;ethane
CID 143058060
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetic acid
CID 117349950
3-chloro-5-(methylamino)benzaldehyde
CID 59897653
2-chloro-2-(3,5-dichlorophenyl)-N-methylacetamide
CID 62225121
2-(3,5-dihydroxyphenyl)-2-hydroxyacetic acid
CID 23345991
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine?
The IUPAC name of 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine (CID 162022992) is 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine.
What is the SMILES notation for 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine?
The canonical SMILES for 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine is CNc1cc(Cl)cc(C(O)C(=O)O)c1.II.
What is the InChIKey of 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine?
The InChIKey is YUZKNMPDXUGWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3.I2/c1-11-7-3-5(2-6(10)4-7)8(12)9(13)14;1-2/h2-4,8,11-12H,1H3,(H,13,14);.
What are the key properties of 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine?
2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine has a molecular weight of 469.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(methylamino)phenyl]-2-hydroxyacetic acid;molecular iodine is sourced from PubChem (CID 162022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).