2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide

C12H17ClN2O4 — CID 171894702

IUPAC2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide
SMILESNNC(=O)COc1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClN2O4/c13-6-5-9(16)12(18)8-3-1-2-4-10(8)19-7-11(17)15-14/h1-4,9,12,16,18H,5-7,14H2,(H,15,17)
InChIKeyJCYLMSCNXMSIRY-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.08
Rot. Bonds7

About 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide

2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide (PubChem CID 171894702) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide.

Molecular Properties

Compound Name2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide
PubChem CID171894702
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide
SMILESNNC(=O)COc1ccccc1C(O)C(O)CCCl
InChIInChI=1S/C12H17ClN2O4/c13-6-5-9(16)12(18)8-3-1-2-4-10(8)19-7-11(17)15-14/h1-4,9,12,16,18H,5-7,14H2,(H,15,17)
InChIKeyJCYLMSCNXMSIRY-UHFFFAOYSA-N
XLogP0.08
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-amino-1,2-dihydroxypropyl)phenoxy]acetohydrazide
CID 170828919
2-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenoxy]acetohydrazide
CID 171858840
3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]-2,3-dihydroxypropanoic acid
CID 170824858
methyl 3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171864955
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
CID 171864656
2-[2-(3-aminoprop-1-enyl)phenoxy]acetohydrazide
CID 169464346
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-N-propan-2-ylacetamide
CID 78931532
2-[2-(1-hydroxyethyl)phenoxy]-N-propylacetamide
CID 43503995
2-[2-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63364835

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide?
The IUPAC name of 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide (CID 171894702) is 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide.
What is the SMILES notation for 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide?
The canonical SMILES for 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide is NNC(=O)COc1ccccc1C(O)C(O)CCCl.
What is the InChIKey of 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide?
The InChIKey is JCYLMSCNXMSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c13-6-5-9(16)12(18)8-3-1-2-4-10(8)19-7-11(17)15-14/h1-4,9,12,16,18H,5-7,14H2,(H,15,17).
What are the key properties of 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide?
2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide has a molecular weight of 288.73 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-1,2-dihydroxybutyl)phenoxy]acetohydrazide is sourced from PubChem (CID 171894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).