2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate

C15H13Br2NO4 — CID 162509067

IUPAC2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate
SMILESNc1ccc(C(=O)OCCOC(=O)C(Br)Br)c2ccccc12
InChIInChI=1S/C15H13Br2NO4/c16-13(17)15(20)22-8-7-21-14(19)11-5-6-12(18)10-4-2-1-3-9(10)11/h1-6,13H,7-8,18H2
InChIKeyGJQYINSOLQEPBQ-UHFFFAOYSA-N
MW431.08 g/mol
LogP3.24
Rot. Bonds5

About 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate

2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate (PubChem CID 162509067) has the molecular formula C15H13Br2NO4 and a molecular weight of 431.08 g/mol. Its IUPAC name is 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate
PubChem CID162509067
Molecular FormulaC15H13Br2NO4
Molecular Weight431.08 g/mol
Exact Mass428.92
IUPAC Name2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate
SMILESNc1ccc(C(=O)OCCOC(=O)C(Br)Br)c2ccccc12
InChIInChI=1S/C15H13Br2NO4/c16-13(17)15(20)22-8-7-21-14(19)11-5-6-12(18)10-4-2-1-3-9(10)11/h1-6,13H,7-8,18H2
InChIKeyGJQYINSOLQEPBQ-UHFFFAOYSA-N
XLogP3.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.08
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
CID 137452799
2-[(4-aminonaphthalene-1-carbonyl)amino]acetic acid
CID 164662945
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
CID 59948762
4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
CID 158778106
3-hydroxypentyl 2-aminobenzoate
CID 141469821
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
4-amino-N-butylnaphthalene-1-carboxamide
CID 70501501
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate?
The IUPAC name of 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate (CID 162509067) is 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate.
What is the SMILES notation for 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate?
The canonical SMILES for 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate is Nc1ccc(C(=O)OCCOC(=O)C(Br)Br)c2ccccc12.
What is the InChIKey of 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate?
The InChIKey is GJQYINSOLQEPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4/c16-13(17)15(20)22-8-7-21-14(19)11-5-6-12(18)10-4-2-1-3-9(10)11/h1-6,13H,7-8,18H2.
What are the key properties of 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate?
2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate has a molecular weight of 431.08 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibromoacetyl)oxyethyl 4-aminonaphthalene-1-carboxylate is sourced from PubChem (CID 162509067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).