2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid

C10H11ClN2O4 — CID 173435683

IUPAC2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
SMILESCc1cc(C(N)=NO)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-5-2-6(10(12)13-16)3-7(11)9(5)17-4-8(14)15/h2-3,16H,4H2,1H3,(H2,12,13)(H,14,15)
InChIKeyCPSBYPCMGLEUIT-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.21
Rot. Bonds4

About 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid

2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid (PubChem CID 173435683) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
PubChem CID173435683
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
SMILESCc1cc(C(N)=NO)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-5-2-6(10(12)13-16)3-7(11)9(5)17-4-8(14)15/h2-3,16H,4H2,1H3,(H2,12,13)(H,14,15)
InChIKeyCPSBYPCMGLEUIT-UHFFFAOYSA-N
XLogP1.21
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-hydroxy-4-methoxy-3,5-dimethylbenzenecarboximidamide
CID 65470982
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
CID 154090124
3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 86646461
4-(2-fluoroethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 80695553
3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide
CID 72529763
4-(cyclobutylmethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068953
4-amino-3,5-dichloro-N'-hydroxybenzenecarboximidamide
CID 2735315
N'-hydroxy-3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 77068937
2-hydroxy-N-[(2S)-2-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)-2,6-dimethylphenoxy]propyl]acetamide
CID 86646442
4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
CID 139948377
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid (CID 173435683) is 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid is Cc1cc(C(N)=NO)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid?
The InChIKey is CPSBYPCMGLEUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-5-2-6(10(12)13-16)3-7(11)9(5)17-4-8(14)15/h2-3,16H,4H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid?
2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid has a molecular weight of 258.66 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid is sourced from PubChem (CID 173435683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).