methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate

C14H13BrO2 — CID 101391920

IUPACmethyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(Br)c2ccccc2CC1
InChIInChI=1S/C14H13BrO2/c1-17-13(16)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-5,8-9H,6-7H2,1H3/b9-8+
InChIKeyZLIHYNGTJDEHTK-CMDGGOBGSA-N
MW293.16 g/mol
LogP3.47
Rot. Bonds2

About methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate

methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate (PubChem CID 101391920) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
PubChem CID101391920
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Namemethyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(Br)c2ccccc2CC1
InChIInChI=1S/C14H13BrO2/c1-17-13(16)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-5,8-9H,6-7H2,1H3/b9-8+
InChIKeyZLIHYNGTJDEHTK-CMDGGOBGSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 68980933
3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide
CID 68983798
methyl (E)-3-(2-butyl-3,4-dihydronaphthalen-1-yl)prop-2-enoate
CID 139030405
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
methyl 4-(8,9-dihydrobenzo[7]annulen-5-ylidene)but-2-enoate
CID 54506077
methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
CID 11821314
methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
methyl (2Z)-2-(5,6-dihydrobenzo[a]fluoren-11-ylidene)acetate
CID 53483298
methyl (E)-3-[2-[2-(diazomethyl)phenyl]cyclopenten-1-yl]prop-2-enoate
CID 135513668
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
4-bromo-3-methyl-1,2-dihydronaphthalene
CID 12009186
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate (CID 101391920) is methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate is COC(=O)/C=C/C1=C(Br)c2ccccc2CC1.
What is the InChIKey of methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate?
The InChIKey is ZLIHYNGTJDEHTK-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-17-13(16)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-5,8-9H,6-7H2,1H3/b9-8+.
What are the key properties of methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate?
methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate has a molecular weight of 293.16 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 101391920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).