4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid

C8H7Br2NO3 — CID 164646533

IUPAC4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid
SMILESC=C(Br)CNc1oc(C(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO3/c1-4(9)3-11-7-5(10)2-6(14-7)8(12)13/h2,11H,1,3H2,(H,12,13)
InChIKeyKYEFBTAXGLPZOV-UHFFFAOYSA-N
MW324.96 g/mol
LogP3.06
Rot. Bonds4

About 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid

4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid (PubChem CID 164646533) has the molecular formula C8H7Br2NO3 and a molecular weight of 324.96 g/mol. Its IUPAC name is 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid
PubChem CID164646533
Molecular FormulaC8H7Br2NO3
Molecular Weight324.96 g/mol
Exact Mass322.88
IUPAC Name4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid
SMILESC=C(Br)CNc1oc(C(=O)O)cc1Br
InChIInChI=1S/C8H7Br2NO3/c1-4(9)3-11-7-5(10)2-6(14-7)8(12)13/h2,11H,1,3H2,(H,12,13)
InChIKeyKYEFBTAXGLPZOV-UHFFFAOYSA-N
XLogP3.06
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.96
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid (CID 164646533) is 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid is C=C(Br)CNc1oc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid?
The InChIKey is KYEFBTAXGLPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO3/c1-4(9)3-11-7-5(10)2-6(14-7)8(12)13/h2,11H,1,3H2,(H,12,13).
What are the key properties of 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid?
4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid has a molecular weight of 324.96 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-bromoprop-2-enylamino)furan-2-carboxylic acid is sourced from PubChem (CID 164646533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).