methyl 4-amino-3-[amino(iodo)methyl]benzoate

C9H11IN2O2 — CID 118348674

IUPACmethyl 4-amino-3-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C(N)I)c1
InChIInChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-7(11)6(4-5)8(10)12/h2-4,8H,11-12H2,1H3
InChIKeyANMFQRITAWWYJT-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.45
Rot. Bonds2

About methyl 4-amino-3-[amino(iodo)methyl]benzoate

methyl 4-amino-3-[amino(iodo)methyl]benzoate (PubChem CID 118348674) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is methyl 4-amino-3-[amino(iodo)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[amino(iodo)methyl]benzoate
PubChem CID118348674
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Namemethyl 4-amino-3-[amino(iodo)methyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C(N)I)c1
InChIInChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-7(11)6(4-5)8(10)12/h2-4,8H,11-12H2,1H3
InChIKeyANMFQRITAWWYJT-UHFFFAOYSA-N
XLogP1.45
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[amino(iodo)methyl]benzoate?
The IUPAC name of methyl 4-amino-3-[amino(iodo)methyl]benzoate (CID 118348674) is methyl 4-amino-3-[amino(iodo)methyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[amino(iodo)methyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[amino(iodo)methyl]benzoate is COC(=O)c1ccc(N)c(C(N)I)c1.
What is the InChIKey of methyl 4-amino-3-[amino(iodo)methyl]benzoate?
The InChIKey is ANMFQRITAWWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-7(11)6(4-5)8(10)12/h2-4,8H,11-12H2,1H3.
What are the key properties of methyl 4-amino-3-[amino(iodo)methyl]benzoate?
methyl 4-amino-3-[amino(iodo)methyl]benzoate has a molecular weight of 306.10 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[amino(iodo)methyl]benzoate is sourced from PubChem (CID 118348674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).