7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate

C19H13Br2NO5 — CID 159868625

IUPAC7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2occc2c1.NC(=O)c1cc(Br)c2occc2c1
InChIInChI=1S/C10H7BrO3.C9H6BrNO2/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h2-5H,1H3;1-4H,(H2,11,12)
InChIKeyNSAYGVPLWBJACJ-UHFFFAOYSA-N
MW495.12 g/mol
LogP5.28
Rot. Bonds2

About 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate

7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate (PubChem CID 159868625) has the molecular formula C19H13Br2NO5 and a molecular weight of 495.12 g/mol. Its IUPAC name is 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
PubChem CID159868625
Molecular FormulaC19H13Br2NO5
Molecular Weight495.12 g/mol
Exact Mass492.92
IUPAC Name7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2occc2c1.NC(=O)c1cc(Br)c2occc2c1
InChIInChI=1S/C10H7BrO3.C9H6BrNO2/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h2-5H,1H3;1-4H,(H2,11,12)
InChIKeyNSAYGVPLWBJACJ-UHFFFAOYSA-N
XLogP5.28
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.12
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate
CID 160566971
methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid
CID 22144942
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
CID 139561433
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
(7-bromo-1-benzofuran-5-yl)carbamic acid
CID 139560233
methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
CID 83920390
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
CID 159541416
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate?
The IUPAC name of 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate (CID 159868625) is 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate.
What is the SMILES notation for 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate?
The canonical SMILES for 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate is COC(=O)c1cc(Br)c2occc2c1.NC(=O)c1cc(Br)c2occc2c1.
What is the InChIKey of 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate?
The InChIKey is NSAYGVPLWBJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3.C9H6BrNO2/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7;10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h2-5H,1H3;1-4H,(H2,11,12).
What are the key properties of 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate?
7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate has a molecular weight of 495.12 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 159868625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).