methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate

C18H16Br2O5 — CID 161282560

IUPACmethyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
SMILESCOC(=O)c1cccc(C(Br)Br)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H8Br2O2.C9H8O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,8H,1H3;2-6H,1H3
InChIKeyVFHAVXBDJGOVLT-UHFFFAOYSA-N
MW472.13 g/mol
LogP4.55
Rot. Bonds4

About methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate

methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate (PubChem CID 161282560) has the molecular formula C18H16Br2O5 and a molecular weight of 472.13 g/mol. Its IUPAC name is methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
PubChem CID161282560
Molecular FormulaC18H16Br2O5
Molecular Weight472.13 g/mol
Exact Mass469.94
IUPAC Namemethyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
SMILESCOC(=O)c1cccc(C(Br)Br)c1.COC(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H8Br2O2.C9H8O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,8H,1H3;2-6H,1H3
InChIKeyVFHAVXBDJGOVLT-UHFFFAOYSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
magnesium;benzene;methyl 3-formylbenzoate;methyl 3-[hydroxy(phenyl)methyl]benzoate;bromide
CID 159418506
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate?
The IUPAC name of methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate (CID 161282560) is methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate.
What is the SMILES notation for methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate?
The canonical SMILES for methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate is COC(=O)c1cccc(C(Br)Br)c1.COC(=O)c1cccc(C=O)c1.
What is the InChIKey of methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate?
The InChIKey is VFHAVXBDJGOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2.C9H8O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,8H,1H3;2-6H,1H3.
What are the key properties of methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate?
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate has a molecular weight of 472.13 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate is sourced from PubChem (CID 161282560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).