4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid

C10H10BrNO3 — CID 164646535

IUPAC4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid
SMILESCC#CCCNc1oc(C(=O)O)cc1Br
InChIInChI=1S/C10H10BrNO3/c1-2-3-4-5-12-9-7(11)6-8(15-9)10(13)14/h6,12H,4-5H2,1H3,(H,13,14)
InChIKeyAPZVHQPZXKWZQY-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.57
Rot. Bonds4

About 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid

4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid (PubChem CID 164646535) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid
PubChem CID164646535
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid
SMILESCC#CCCNc1oc(C(=O)O)cc1Br
InChIInChI=1S/C10H10BrNO3/c1-2-3-4-5-12-9-7(11)6-8(15-9)10(13)14/h6,12H,4-5H2,1H3,(H,13,14)
InChIKeyAPZVHQPZXKWZQY-UHFFFAOYSA-N
XLogP2.57
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid (CID 164646535) is 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid is CC#CCCNc1oc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid?
The InChIKey is APZVHQPZXKWZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-2-3-4-5-12-9-7(11)6-8(15-9)10(13)14/h6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid?
4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid has a molecular weight of 272.10 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid is sourced from PubChem (CID 164646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).