methyl 3-(dibromomethyl)benzoate

C9H8Br2O2 — CID 11174289

IUPACmethyl 3-(dibromomethyl)benzoate
SMILESCOC(=O)c1cccc(C(Br)Br)c1
InChIInChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,1H3
InChIKeyCREHNFXJAACATI-UHFFFAOYSA-N
MW307.97 g/mol
LogP3.26
Rot. Bonds2

About methyl 3-(dibromomethyl)benzoate

methyl 3-(dibromomethyl)benzoate (PubChem CID 11174289) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is methyl 3-(dibromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(dibromomethyl)benzoate
PubChem CID11174289
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Namemethyl 3-(dibromomethyl)benzoate
SMILESCOC(=O)c1cccc(C(Br)Br)c1
InChIInChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,1H3
InChIKeyCREHNFXJAACATI-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibromomethyl)benzoate?
The IUPAC name of methyl 3-(dibromomethyl)benzoate (CID 11174289) is methyl 3-(dibromomethyl)benzoate.
What is the SMILES notation for methyl 3-(dibromomethyl)benzoate?
The canonical SMILES for methyl 3-(dibromomethyl)benzoate is COC(=O)c1cccc(C(Br)Br)c1.
What is the InChIKey of methyl 3-(dibromomethyl)benzoate?
The InChIKey is CREHNFXJAACATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5,8H,1H3.
What are the key properties of methyl 3-(dibromomethyl)benzoate?
methyl 3-(dibromomethyl)benzoate has a molecular weight of 307.97 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibromomethyl)benzoate is sourced from PubChem (CID 11174289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).