methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate

C12H10ClNO4 — CID 174709737

IUPACmethyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2Cl)OCC1=O
InChIInChI=1S/C12H10ClNO4/c1-17-12(16)10-9(15)6-18-11(10)14-8-5-3-2-4-7(8)13/h2-5,14H,6H2,1H3
InChIKeyFEVOVPPLJNGQGG-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate

methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate (PubChem CID 174709737) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate
PubChem CID174709737
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Namemethyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2Cl)OCC1=O
InChIInChI=1S/C12H10ClNO4/c1-17-12(16)10-9(15)6-18-11(10)14-8-5-3-2-4-7(8)13/h2-5,14H,6H2,1H3
InChIKeyFEVOVPPLJNGQGG-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
ethyl 4-oxo-2-(4-phenylmethoxyanilino)furan-3-carboxylate
CID 139075631
methyl 5-amino-6-(2-chloroanilino)pyridine-2-carboxylate
CID 114405187
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
3-(2-chloroanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 87433156
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 2-(2-chloroanilino)-2-methylpropanoate
CID 60990978
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
2-chloro-N-(2-chlorophenyl)-3-methoxybenzamide
CID 45051392
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate?
The IUPAC name of methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate (CID 174709737) is methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate is COC(=O)C1=C(Nc2ccccc2Cl)OCC1=O.
What is the InChIKey of methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate?
The InChIKey is FEVOVPPLJNGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-12(16)10-9(15)6-18-11(10)14-8-5-3-2-4-7(8)13/h2-5,14H,6H2,1H3.
What are the key properties of methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate?
methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate is sourced from PubChem (CID 174709737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).