2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid

C11H12BrNO4 — CID 119213277

IUPAC2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid
SMILESCc1cc(Br)oc1C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C11H12BrNO4/c1-5-4-7(12)17-9(5)10(14)13-8(11(15)16)6-2-3-6/h4,6,8H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyXKWTWAQCYILYKG-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.94
Rot. Bonds4

About 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid

2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid (PubChem CID 119213277) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid
PubChem CID119213277
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid
SMILESCc1cc(Br)oc1C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C11H12BrNO4/c1-5-4-7(12)17-9(5)10(14)13-8(11(15)16)6-2-3-6/h4,6,8H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyXKWTWAQCYILYKG-UHFFFAOYSA-N
XLogP1.94
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid (CID 119213277) is 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid is Cc1cc(Br)oc1C(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid?
The InChIKey is XKWTWAQCYILYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-5-4-7(12)17-9(5)10(14)13-8(11(15)16)6-2-3-6/h4,6,8H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid?
2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).