[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

C18H13ClN2O6 — CID 8742242

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN2O6/c19-13-5-6-14(15(8-13)21(24)25)20-17(22)10-27-18(23)12-7-11-3-1-2-4-16(11)26-9-12/h1-8H,9-10H2,(H,20,22)
InChIKeyUJBZRIFXBAGPEI-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.21
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8742242) has the molecular formula C18H13ClN2O6 and a molecular weight of 388.76 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8742242
Molecular FormulaC18H13ClN2O6
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN2O6/c19-13-5-6-14(15(8-13)21(24)25)20-17(22)10-27-18(23)12-7-11-3-1-2-4-16(11)26-9-12/h1-8H,9-10H2,(H,20,22)
InChIKeyUJBZRIFXBAGPEI-UHFFFAOYSA-N
XLogP3.21
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.21
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-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8744397
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8742242) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is O=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is UJBZRIFXBAGPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O6/c19-13-5-6-14(15(8-13)21(24)25)20-17(22)10-27-18(23)12-7-11-3-1-2-4-16(11)26-9-12/h1-8H,9-10H2,(H,20,22).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 388.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8742242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).