acetic acid;1-(2-bromoethyl)naphthalene

C14H15BrO2 — CID 174648093

IUPACacetic acid;1-(2-bromoethyl)naphthalene
SMILESBrCCc1cccc2ccccc12.CC(=O)O
InChIInChI=1S/C12H11Br.C2H4O2/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2(3)4/h1-7H,8-9H2;1H3,(H,3,4)
InChIKeyTULVKKPTTOSHLU-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.87
Rot. Bonds2

About acetic acid;1-(2-bromoethyl)naphthalene

acetic acid;1-(2-bromoethyl)naphthalene (PubChem CID 174648093) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is acetic acid;1-(2-bromoethyl)naphthalene.

Molecular Properties

Compound Nameacetic acid;1-(2-bromoethyl)naphthalene
PubChem CID174648093
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Nameacetic acid;1-(2-bromoethyl)naphthalene
SMILESBrCCc1cccc2ccccc12.CC(=O)O
InChIInChI=1S/C12H11Br.C2H4O2/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2(3)4/h1-7H,8-9H2;1H3,(H,3,4)
InChIKeyTULVKKPTTOSHLU-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)naphthalene;hydrofluoride
CID 174588408
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
ethane;2-naphthalen-1-ylethanol
CID 145119048
2-naphthalen-1-ylethyl acetate
CID 592920
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
1-(4-methylphenyl)-3-naphthalen-1-ylpropan-1-one
CID 82185648
acetic acid;chrysene
CID 175201446
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
1-butylnaphthalene;ethane
CID 142087052
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2-bromoethyl)naphthalene?
The IUPAC name of acetic acid;1-(2-bromoethyl)naphthalene (CID 174648093) is acetic acid;1-(2-bromoethyl)naphthalene.
What is the SMILES notation for acetic acid;1-(2-bromoethyl)naphthalene?
The canonical SMILES for acetic acid;1-(2-bromoethyl)naphthalene is BrCCc1cccc2ccccc12.CC(=O)O.
What is the InChIKey of acetic acid;1-(2-bromoethyl)naphthalene?
The InChIKey is TULVKKPTTOSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br.C2H4O2/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2(3)4/h1-7H,8-9H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-(2-bromoethyl)naphthalene?
acetic acid;1-(2-bromoethyl)naphthalene has a molecular weight of 295.18 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2-bromoethyl)naphthalene is sourced from PubChem (CID 174648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).