methyl 3-bromo-5-cyano-2-iodobenzoate

C9H5BrINO2 — CID 121227845

IUPACmethyl 3-bromo-5-cyano-2-iodobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Br)c1I
InChIInChI=1S/C9H5BrINO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3
InChIKeyNDMKQUZAKVSCBV-UHFFFAOYSA-N
MW365.95 g/mol
LogP2.71
Rot. Bonds1

About methyl 3-bromo-5-cyano-2-iodobenzoate

methyl 3-bromo-5-cyano-2-iodobenzoate (PubChem CID 121227845) has the molecular formula C9H5BrINO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is methyl 3-bromo-5-cyano-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-cyano-2-iodobenzoate
PubChem CID121227845
Molecular FormulaC9H5BrINO2
Molecular Weight365.95 g/mol
Exact Mass364.85
IUPAC Namemethyl 3-bromo-5-cyano-2-iodobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Br)c1I
InChIInChI=1S/C9H5BrINO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3
InChIKeyNDMKQUZAKVSCBV-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 5-cyano-2-ethyl-3-iodobenzoate
CID 131410880
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 2-bromo-4-cyano-6-sulfanylbenzoate
CID 131010136
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 5-cyano-2-hydroxybenzoate
CID 10583428

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-cyano-2-iodobenzoate?
The IUPAC name of methyl 3-bromo-5-cyano-2-iodobenzoate (CID 121227845) is methyl 3-bromo-5-cyano-2-iodobenzoate.
What is the SMILES notation for methyl 3-bromo-5-cyano-2-iodobenzoate?
The canonical SMILES for methyl 3-bromo-5-cyano-2-iodobenzoate is COC(=O)c1cc(C#N)cc(Br)c1I.
What is the InChIKey of methyl 3-bromo-5-cyano-2-iodobenzoate?
The InChIKey is NDMKQUZAKVSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3.
What are the key properties of methyl 3-bromo-5-cyano-2-iodobenzoate?
methyl 3-bromo-5-cyano-2-iodobenzoate has a molecular weight of 365.95 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-cyano-2-iodobenzoate is sourced from PubChem (CID 121227845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).