2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid

C10H11ClN2O3 — CID 169366497

IUPAC2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid
SMILESN/C(CCl)=N/c1cc(CC(=O)O)ccc1O
InChIInChI=1S/C10H11ClN2O3/c11-5-9(12)13-7-3-6(4-10(15)16)1-2-8(7)14/h1-3,14H,4-5H2,(H2,12,13)(H,15,16)
InChIKeyIMXPZSSXKDRAQD-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.25
Rot. Bonds4

About 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid

2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid (PubChem CID 169366497) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid
PubChem CID169366497
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid
SMILESN/C(CCl)=N/c1cc(CC(=O)O)ccc1O
InChIInChI=1S/C10H11ClN2O3/c11-5-9(12)13-7-3-6(4-10(15)16)1-2-8(7)14/h1-3,14H,4-5H2,(H2,12,13)(H,15,16)
InChIKeyIMXPZSSXKDRAQD-UHFFFAOYSA-N
XLogP1.25
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid
CID 108764335
acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
CID 160505417
2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
CID 10797206
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-chloro-N'-(4-chloro-2-sulfamoylphenyl)ethanimidamide
CID 169366374
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
2-[4-hydroxy-3-(4-hydroxybut-2-enyl)phenyl]acetic acid
CID 70357174
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid (CID 169366497) is 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid is N/C(CCl)=N/c1cc(CC(=O)O)ccc1O.
What is the InChIKey of 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is IMXPZSSXKDRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-5-9(12)13-7-3-6(4-10(15)16)1-2-8(7)14/h1-3,14H,4-5H2,(H2,12,13)(H,15,16).
What are the key properties of 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid?
2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 242.66 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 169366497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).