6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid

C17H13BrN2O4 — CID 168897777

IUPAC6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(cc1/N=N/c1ccc(Br)cc1)C=C(C(=O)O)CO2
InChIInChI=1S/C17H13BrN2O4/c1-23-16-8-15-10(6-11(9-24-15)17(21)22)7-14(16)20-19-13-4-2-12(18)3-5-13/h2-8H,9H2,1H3,(H,21,22)/b20-19+
InChIKeyBAVLYJHUXIJRSX-FMQUCBEESA-N
MW389.21 g/mol
LogP4.73
Rot. Bonds4

About 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid

6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid (PubChem CID 168897777) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid
PubChem CID168897777
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid
SMILESCOc1cc2c(cc1/N=N/c1ccc(Br)cc1)C=C(C(=O)O)CO2
InChIInChI=1S/C17H13BrN2O4/c1-23-16-8-15-10(6-11(9-24-15)17(21)22)7-14(16)20-19-13-4-2-12(18)3-5-13/h2-8H,9H2,1H3,(H,21,22)/b20-19+
InChIKeyBAVLYJHUXIJRSX-FMQUCBEESA-N
XLogP4.73
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethoxy-2H-chromen-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 59838307
6-bromo-N-[1-(2-methoxyphenyl)ethyl]-2H-chromene-3-carboxamide
CID 24616218
7-tert-butyl-6-chloro-2H-chromene-3-carboxylic acid
CID 167060458
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
7-(3,5,6-trimethylcyclohexa-1,5-dien-1-yl)oxy-2H-chromene-3-carboxylic acid
CID 142947242
2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid
CID 118132185
4,5-dimethoxy-2-(naphthalen-2-yldiazenyl)benzoic acid
CID 581598
1-(6-phenoxy-2H-chromen-3-yl)ethanone
CID 14971313
6-chloro-7-(2-methylpropyl)-2H-chromene-3-carboxylic acid
CID 142947312
2-phenylethyl 6-methoxy-2H-chromene-3-carboxylate
CID 1478823
6,7-dimethoxy-3-nitro-2H-chromene
CID 14568086
methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 22990005

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid (CID 168897777) is 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid is COc1cc2c(cc1/N=N/c1ccc(Br)cc1)C=C(C(=O)O)CO2.
What is the InChIKey of 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid?
The InChIKey is BAVLYJHUXIJRSX-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-23-16-8-15-10(6-11(9-24-15)17(21)22)7-14(16)20-19-13-4-2-12(18)3-5-13/h2-8H,9H2,1H3,(H,21,22)/b20-19+.
What are the key properties of 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid?
6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid has a molecular weight of 389.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)diazenyl]-7-methoxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 168897777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).