ethyl 2-amino-3-(2-chloroacetyl)benzoate

C11H12ClNO3 — CID 175008428

IUPACethyl 2-amino-3-(2-chloroacetyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCl)c1N
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)8-5-3-4-7(10(8)13)9(14)6-12/h3-5H,2,6,13H2,1H3
InChIKeyCPDCDDMOQGDCGT-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-amino-3-(2-chloroacetyl)benzoate

ethyl 2-amino-3-(2-chloroacetyl)benzoate (PubChem CID 175008428) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-chloroacetyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-chloroacetyl)benzoate
PubChem CID175008428
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethyl 2-amino-3-(2-chloroacetyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCl)c1N
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)8-5-3-4-7(10(8)13)9(14)6-12/h3-5H,2,6,13H2,1H3
InChIKeyCPDCDDMOQGDCGT-UHFFFAOYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 134648415
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
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ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-chloroacetyl)benzoate?
The IUPAC name of ethyl 2-amino-3-(2-chloroacetyl)benzoate (CID 175008428) is ethyl 2-amino-3-(2-chloroacetyl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2-chloroacetyl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2-chloroacetyl)benzoate is CCOC(=O)c1cccc(C(=O)CCl)c1N.
What is the InChIKey of ethyl 2-amino-3-(2-chloroacetyl)benzoate?
The InChIKey is CPDCDDMOQGDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-5-3-4-7(10(8)13)9(14)6-12/h3-5H,2,6,13H2,1H3.
What are the key properties of ethyl 2-amino-3-(2-chloroacetyl)benzoate?
ethyl 2-amino-3-(2-chloroacetyl)benzoate has a molecular weight of 241.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-chloroacetyl)benzoate is sourced from PubChem (CID 175008428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).