2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid

C15H14BrNO5 — CID 68810576

IUPAC2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
SMILESCc1cc(Br)cc2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C
InChIInChI=1S/C15H14BrNO5/c1-6-3-8(16)4-9-7(2)13(20)12(14(21)11(6)9)15(22)17-5-10(18)19/h3-4,7,21H,5H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyIDLVWWJOMHYYKL-UHFFFAOYSA-N
MW368.18 g/mol
LogP1.91
Rot. Bonds3

About 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid

2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid (PubChem CID 68810576) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
PubChem CID68810576
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
SMILESCc1cc(Br)cc2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C
InChIInChI=1S/C15H14BrNO5/c1-6-3-8(16)4-9-7(2)13(20)12(14(21)11(6)9)15(22)17-5-10(18)19/h3-4,7,21H,5H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyIDLVWWJOMHYYKL-UHFFFAOYSA-N
XLogP1.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810274
2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
CID 68808922
tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate
CID 68808927
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid
CID 163885099
2-[(2,3,5,6-tetramethylbenzoyl)amino]acetic acid
CID 82476162
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
2-[[2-[(2,4,6-trimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387599
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]acetic acid
CID 24711531

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid (CID 68810576) is 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid is Cc1cc(Br)cc2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C.
What is the InChIKey of 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is IDLVWWJOMHYYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-6-3-8(16)4-9-7(2)13(20)12(14(21)11(6)9)15(22)17-5-10(18)19/h3-4,7,21H,5H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 368.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 68810576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).