6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one

C19H17BrN2O2 — CID 7295867

IUPAC6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1ccc(C)c(C)c1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H17BrN2O2/c1-11-4-6-16(8-12(11)2)22-21-13(3)17-10-14-9-15(20)5-7-18(14)24-19(17)23/h4-10,22H,1-3H3/b21-13+
InChIKeyIRFOIHZVCUVKOV-FYJGNVAPSA-N
MW385.26 g/mol
LogP5.01
Rot. Bonds3

About 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one

6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 7295867) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one
PubChem CID7295867
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1ccc(C)c(C)c1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H17BrN2O2/c1-11-4-6-16(8-12(11)2)22-21-13(3)17-10-14-9-15(20)5-7-18(14)24-19(17)23/h4-10,22H,1-3H3/b21-13+
InChIKeyIRFOIHZVCUVKOV-FYJGNVAPSA-N
XLogP5.01
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one (CID 7295867) is 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one is C/C(=N\Nc1ccc(C)c(C)c1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is IRFOIHZVCUVKOV-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-11-4-6-16(8-12(11)2)22-21-13(3)17-10-14-9-15(20)5-7-18(14)24-19(17)23/h4-10,22H,1-3H3/b21-13+.
What are the key properties of 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one?
6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 385.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 7295867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).