methyl 4-(dimethylamino)-3-iodobenzoate

C10H12INO2 — CID 44828979

IUPACmethyl 4-(dimethylamino)-3-iodobenzoate
SMILESCOC(=O)c1ccc(N(C)C)c(I)c1
InChIInChI=1S/C10H12INO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3/h4-6H,1-3H3
InChIKeyOVSSLPHSHJDLIO-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.14
Rot. Bonds2

About methyl 4-(dimethylamino)-3-iodobenzoate

methyl 4-(dimethylamino)-3-iodobenzoate (PubChem CID 44828979) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-3-iodobenzoate
PubChem CID44828979
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Namemethyl 4-(dimethylamino)-3-iodobenzoate
SMILESCOC(=O)c1ccc(N(C)C)c(I)c1
InChIInChI=1S/C10H12INO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3/h4-6H,1-3H3
InChIKeyOVSSLPHSHJDLIO-UHFFFAOYSA-N
XLogP2.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(dimethylamino)-3-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
CID 158714477
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
CID 159975648
methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate
CID 123539706
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
CID 142435905
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)-3-iodobenzoate?
The IUPAC name of methyl 4-(dimethylamino)-3-iodobenzoate (CID 44828979) is methyl 4-(dimethylamino)-3-iodobenzoate.
What is the SMILES notation for methyl 4-(dimethylamino)-3-iodobenzoate?
The canonical SMILES for methyl 4-(dimethylamino)-3-iodobenzoate is COC(=O)c1ccc(N(C)C)c(I)c1.
What is the InChIKey of methyl 4-(dimethylamino)-3-iodobenzoate?
The InChIKey is OVSSLPHSHJDLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3/h4-6H,1-3H3.
What are the key properties of methyl 4-(dimethylamino)-3-iodobenzoate?
methyl 4-(dimethylamino)-3-iodobenzoate has a molecular weight of 305.12 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-3-iodobenzoate is sourced from PubChem (CID 44828979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).