1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol

C9H11Cl2NO2 — CID 171861726

IUPAC1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
SMILESNc1ccc(Cl)c(C(O)C(O)CCl)c1
InChIInChI=1S/C9H11Cl2NO2/c10-4-8(13)9(14)6-3-5(12)1-2-7(6)11/h1-3,8-9,13-14H,4,12H2
InChIKeyBEKFRCDDQWBIRN-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.56
Rot. Bonds3

About 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol

1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol (PubChem CID 171861726) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
PubChem CID171861726
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
SMILESNc1ccc(Cl)c(C(O)C(O)CCl)c1
InChIInChI=1S/C9H11Cl2NO2/c10-4-8(13)9(14)6-3-5(12)1-2-7(6)11/h1-3,8-9,13-14H,4,12H2
InChIKeyBEKFRCDDQWBIRN-UHFFFAOYSA-N
XLogP1.56
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
(1R)-1-(4-amino-2-chlorophenyl)-2,2-dichloroethanol
CID 2317253
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
[4-amino-3-(3-chloro-1,2-dihydroxypropyl)phenyl] thiocyanate
CID 171862398
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130664329
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
2-chloroethyl 2-(5-amino-2-chlorophenyl)propanoate
CID 70241837
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol (CID 171861726) is 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol is Nc1ccc(Cl)c(C(O)C(O)CCl)c1.
What is the InChIKey of 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol?
The InChIKey is BEKFRCDDQWBIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2/c10-4-8(13)9(14)6-3-5(12)1-2-7(6)11/h1-3,8-9,13-14H,4,12H2.
What are the key properties of 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol?
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol has a molecular weight of 236.10 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171861726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).