methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate

C15H14BrNO4 — CID 103492634

IUPACmethyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C15H14BrNO4/c1-21-15(20)12(16)8-17-14(19)11-7-6-9-4-2-3-5-10(9)13(11)18/h2-7,12,18H,8H2,1H3,(H,17,19)
InChIKeyYUQGJPBYPQYWRS-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate

methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate (PubChem CID 103492634) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate
PubChem CID103492634
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C15H14BrNO4/c1-21-15(20)12(16)8-17-14(19)11-7-6-9-4-2-3-5-10(9)13(11)18/h2-7,12,18H,8H2,1H3,(H,17,19)
InChIKeyYUQGJPBYPQYWRS-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
CID 103492371
1-hydroxy-N-(4-hydroxy-2-methylpentyl)naphthalene-2-carboxamide
CID 111697244
1-hydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)naphthalene-2-carboxamide
CID 103726312
N-but-2-ynyl-1-hydroxynaphthalene-2-carboxamide
CID 113342440
methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
CID 103492546
N-[2-(ethylamino)ethyl]-1-hydroxynaphthalene-2-carboxamide
CID 62656875
1-hydroxy-N-(2-hydroxy-2-thiophen-3-ylethyl)naphthalene-2-carboxamide
CID 111441757
1-hydroxy-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 115633303
methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 103492380
2-[(1-hydroxynaphthalene-2-carbonyl)amino]oxyacetic acid
CID 63914035
methyl 2-(1-hydroxynaphthalen-2-yl)-2-methoxyacetate
CID 135040960
N-(1-bromo-3-methylbutan-2-yl)-1-hydroxynaphthalene-2-carboxamide
CID 114315986

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate (CID 103492634) is methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The InChIKey is YUQGJPBYPQYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-21-15(20)12(16)8-17-14(19)11-7-6-9-4-2-3-5-10(9)13(11)18/h2-7,12,18H,8H2,1H3,(H,17,19).
What are the key properties of methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate?
methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate has a molecular weight of 352.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 103492634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).