2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid

C15H13BrN2O5 — CID 21444937

IUPAC2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid
SMILESCN(C(=O)Nc1cccc(CC(=O)O)c1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C15H13BrN2O5/c1-18(14(21)11-5-6-12(16)23-11)15(22)17-10-4-2-3-9(7-10)8-13(19)20/h2-7H,8H2,1H3,(H,17,22)(H,19,20)
InChIKeyUCRRRTBWSAPHMF-UHFFFAOYSA-N
MW381.18 g/mol
LogP2.97
Rot. Bonds4

About 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid

2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid (PubChem CID 21444937) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid
PubChem CID21444937
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC Name2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid
SMILESCN(C(=O)Nc1cccc(CC(=O)O)c1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C15H13BrN2O5/c1-18(14(21)11-5-6-12(16)23-11)15(22)17-10-4-2-3-9(7-10)8-13(19)20/h2-7H,8H2,1H3,(H,17,22)(H,19,20)
InChIKeyUCRRRTBWSAPHMF-UHFFFAOYSA-N
XLogP2.97
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetic acid
CID 65345894
2-[3-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345591
5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
N-[2-[3-[[acetyl(methyl)amino]methyl]anilino]-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 38583856
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[(5-phenylfuran-2-carbonyl)amino]phenyl]acetic acid
CID 11220940
5-bromo-N-[3-(cyanomethyl)phenyl]furan-2-carboxamide
CID 59654859
2-[3-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 65345497
2-[3-[(4,5-diethylfuran-2-carbonyl)amino]phenyl]acetic acid
CID 119352015
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid (CID 21444937) is 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid is CN(C(=O)Nc1cccc(CC(=O)O)c1)C(=O)c1ccc(Br)o1.
What is the InChIKey of 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid?
The InChIKey is UCRRRTBWSAPHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c1-18(14(21)11-5-6-12(16)23-11)15(22)17-10-4-2-3-9(7-10)8-13(19)20/h2-7H,8H2,1H3,(H,17,22)(H,19,20).
What are the key properties of 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid?
2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid has a molecular weight of 381.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5-bromofuran-2-carbonyl)-methylcarbamoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 21444937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).