4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile

C16H10BrN3O2 — CID 135402848

IUPAC4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(O)c(O)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)
InChIKeyUMAUXDSUHUAKMF-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.02
Rot. Bonds2

About 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile

4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile (PubChem CID 135402848) has the molecular formula C16H10BrN3O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile
PubChem CID135402848
Molecular FormulaC16H10BrN3O2
Molecular Weight356.18 g/mol
Exact Mass355.00
IUPAC Name4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(O)c(O)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)
InChIKeyUMAUXDSUHUAKMF-UHFFFAOYSA-N
XLogP4.02
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile (CID 135402848) is 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile is N#Cc1cnc2cc(O)c(O)cc2c1Nc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile?
The InChIKey is UMAUXDSUHUAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20).
What are the key properties of 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile?
4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile has a molecular weight of 356.18 g/mol, XLogP of 4.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-dihydroxyquinoline-3-carbonitrile is sourced from PubChem (CID 135402848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).