CID 163592213

C10H11I2NO3-2 — CID 163592213

IUPAC—
SMILESCOC(=O)C(C[N+]1([O-])[I-][I-]1)c1ccccc1
InChIInChI=1S/C10H11I2NO3/c1-16-10(14)9(7-13(15)11-12-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/q-2
InChIKeyALEKLDJPANXTMO-UHFFFAOYSA-N
MW447.01 g/mol
LogP-4.81
Rot. Bonds4

About CID 163592213

CID 163592213 (PubChem CID 163592213) has the molecular formula C10H11I2NO3-2 and a molecular weight of 447.01 g/mol.

Molecular Properties

Compound NameCID 163592213
PubChem CID163592213
Molecular FormulaC10H11I2NO3-2
Molecular Weight447.01 g/mol
Exact Mass446.88
IUPAC Name—
SMILESCOC(=O)C(C[N+]1([O-])[I-][I-]1)c1ccccc1
InChIInChI=1S/C10H11I2NO3/c1-16-10(14)9(7-13(15)11-12-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/q-2
InChIKeyALEKLDJPANXTMO-UHFFFAOYSA-N
XLogP-4.81
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 5-4.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 163592213 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 (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594

Frequently Asked Questions

What is the IUPAC name of CID 163592213?
The IUPAC name of CID 163592213 (CID 163592213) is not available.
What is the SMILES notation for CID 163592213?
The canonical SMILES for CID 163592213 is COC(=O)C(C[N+]1([O-])[I-][I-]1)c1ccccc1.
What is the InChIKey of CID 163592213?
The InChIKey is ALEKLDJPANXTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11I2NO3/c1-16-10(14)9(7-13(15)11-12-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/q-2.
What are the key properties of CID 163592213?
CID 163592213 has a molecular weight of 447.01 g/mol, XLogP of -4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163592213 is sourced from PubChem (CID 163592213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).