(1-aminonaphthalen-2-yl) 2-bromopropanoate

C13H12BrNO2 — CID 162508853

IUPAC(1-aminonaphthalen-2-yl) 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1ccc2ccccc2c1N
InChIInChI=1S/C13H12BrNO2/c1-8(14)13(16)17-11-7-6-9-4-2-3-5-10(9)12(11)15/h2-8H,15H2,1H3
InChIKeyHDHVRRTWOXEIQS-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.11
Rot. Bonds2

About (1-aminonaphthalen-2-yl) 2-bromopropanoate

(1-aminonaphthalen-2-yl) 2-bromopropanoate (PubChem CID 162508853) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (1-aminonaphthalen-2-yl) 2-bromopropanoate.

Molecular Properties

Compound Name(1-aminonaphthalen-2-yl) 2-bromopropanoate
PubChem CID162508853
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(1-aminonaphthalen-2-yl) 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1ccc2ccccc2c1N
InChIInChI=1S/C13H12BrNO2/c1-8(14)13(16)17-11-7-6-9-4-2-3-5-10(9)12(11)15/h2-8H,15H2,1H3
InChIKeyHDHVRRTWOXEIQS-UHFFFAOYSA-N
XLogP3.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
2-(difluoromethoxy)naphthalen-1-amine;ethane
CID 142518734
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
2-sulfanyloxynaphthalen-1-amine
CID 143739116
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
2-(1-aminonaphthalen-2-yl)propanal
CID 174544032
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
2-bromonaphthalen-1-amine
CID 10889478
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-3-methyl-2-phenylbutanoate
CID 14362627

Frequently Asked Questions

What is the IUPAC name of (1-aminonaphthalen-2-yl) 2-bromopropanoate?
The IUPAC name of (1-aminonaphthalen-2-yl) 2-bromopropanoate (CID 162508853) is (1-aminonaphthalen-2-yl) 2-bromopropanoate.
What is the SMILES notation for (1-aminonaphthalen-2-yl) 2-bromopropanoate?
The canonical SMILES for (1-aminonaphthalen-2-yl) 2-bromopropanoate is CC(Br)C(=O)Oc1ccc2ccccc2c1N.
What is the InChIKey of (1-aminonaphthalen-2-yl) 2-bromopropanoate?
The InChIKey is HDHVRRTWOXEIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-8(14)13(16)17-11-7-6-9-4-2-3-5-10(9)12(11)15/h2-8H,15H2,1H3.
What are the key properties of (1-aminonaphthalen-2-yl) 2-bromopropanoate?
(1-aminonaphthalen-2-yl) 2-bromopropanoate has a molecular weight of 294.15 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminonaphthalen-2-yl) 2-bromopropanoate is sourced from PubChem (CID 162508853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).