ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate

C10H13ClFNO3 — CID 171788019

IUPACethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
SMILESCC.COC(=O)c1c(O)c(N)cc(Cl)c1F
InChIInChI=1S/C8H7ClFNO3.C2H6/c1-14-8(13)5-6(10)3(9)2-4(11)7(5)12;1-2/h2,12H,11H2,1H3;1-2H3
InChIKeyCDEDMASVTIVNAP-UHFFFAOYSA-N
MW249.67 g/mol
LogP2.58
Rot. Bonds1

About ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate

ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate (PubChem CID 171788019) has the molecular formula C10H13ClFNO3 and a molecular weight of 249.67 g/mol. Its IUPAC name is ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate.

Molecular Properties

Compound Nameethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
PubChem CID171788019
Molecular FormulaC10H13ClFNO3
Molecular Weight249.67 g/mol
Exact Mass249.06
IUPAC Nameethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
SMILESCC.COC(=O)c1c(O)c(N)cc(Cl)c1F
InChIInChI=1S/C8H7ClFNO3.C2H6/c1-14-8(13)5-6(10)3(9)2-4(11)7(5)12;1-2/h2,12H,11H2,1H3;1-2H3
InChIKeyCDEDMASVTIVNAP-UHFFFAOYSA-N
XLogP2.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
CID 171089004
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
CID 162087567
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
CID 166556203

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate?
The IUPAC name of ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate (CID 171788019) is ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate.
What is the SMILES notation for ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate?
The canonical SMILES for ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate is CC.COC(=O)c1c(O)c(N)cc(Cl)c1F.
What is the InChIKey of ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate?
The InChIKey is CDEDMASVTIVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO3.C2H6/c1-14-8(13)5-6(10)3(9)2-4(11)7(5)12;1-2/h2,12H,11H2,1H3;1-2H3.
What are the key properties of ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate?
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate has a molecular weight of 249.67 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate is sourced from PubChem (CID 171788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).