(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol

C9H9Cl2NO2 — CID 124638959

IUPAC(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol
SMILESN[C@@H](O)/C(=C/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c10-7-2-1-5(3-8(7)11)6(4-13)9(12)14/h1-4,9,13-14H,12H2/b6-4+/t9-/m0/s1
InChIKeyBKVICNVSOPPISE-DNQSNQRASA-N
MW234.08 g/mol
LogP2.17
Rot. Bonds2

About (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol

(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol (PubChem CID 124638959) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol
PubChem CID124638959
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol
SMILESN[C@@H](O)/C(=C/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c10-7-2-1-5(3-8(7)11)6(4-13)9(12)14/h1-4,9,13-14H,12H2/b6-4+/t9-/m0/s1
InChIKeyBKVICNVSOPPISE-DNQSNQRASA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
CID 51372688
(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
CID 57259499
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
1-(3,4-dichlorophenyl)propane-1-thione
CID 91756845
4-[(E)-1-bromoprop-1-en-2-yl]-1,2-dichlorobenzene
CID 87184625
2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol?
The IUPAC name of (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol (CID 124638959) is (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol.
What is the SMILES notation for (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol?
The canonical SMILES for (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol is N[C@@H](O)/C(=C/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol?
The InChIKey is BKVICNVSOPPISE-DNQSNQRASA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c10-7-2-1-5(3-8(7)11)6(4-13)9(12)14/h1-4,9,13-14H,12H2/b6-4+/t9-/m0/s1.
What are the key properties of (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol?
(E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol has a molecular weight of 234.08 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-amino-2-(3,4-dichlorophenyl)prop-1-ene-1,3-diol is sourced from PubChem (CID 124638959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).