[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate

C19H12BrClN2O6 — CID 29498682

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H12BrClN2O6/c20-13-9-11(23(26)27)5-6-15(13)22-18(24)10-28-19(25)17-8-7-16(29-17)12-3-1-2-4-14(12)21/h1-9H,10H2,(H,22,24)
InChIKeyXQGRUIIXDSRKKO-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.07
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate (PubChem CID 29498682) has the molecular formula C19H12BrClN2O6 and a molecular weight of 479.67 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
PubChem CID29498682
Molecular FormulaC19H12BrClN2O6
Molecular Weight479.67 g/mol
Exact Mass477.96
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H12BrClN2O6/c20-13-9-11(23(26)27)5-6-15(13)22-18(24)10-28-19(25)17-8-7-16(29-17)12-3-1-2-4-14(12)21/h1-9H,10H2,(H,22,24)
InChIKeyXQGRUIIXDSRKKO-UHFFFAOYSA-N
XLogP5.07
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568937
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644003
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516989
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate (CID 29498682) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccccc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
The InChIKey is XQGRUIIXDSRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O6/c20-13-9-11(23(26)27)5-6-15(13)22-18(24)10-28-19(25)17-8-7-16(29-17)12-3-1-2-4-14(12)21/h1-9H,10H2,(H,22,24).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate has a molecular weight of 479.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 29498682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).