methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate

C16H13IN2O2 — CID 164762872

IUPACmethyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/N=N\c1ccc(I)cc1CC2
InChIInChI=1S/C16H13IN2O2/c1-21-16(20)12-5-3-10-2-4-11-8-13(17)6-7-14(11)18-19-15(10)9-12/h3,5-9H,2,4H2,1H3/b19-18-
InChIKeyMCUWXFCTYWSOED-HNENSFHCSA-N
MW392.20 g/mol
LogP4.59
Rot. Bonds1

About methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate

methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate (PubChem CID 164762872) has the molecular formula C16H13IN2O2 and a molecular weight of 392.20 g/mol. Its IUPAC name is methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate
PubChem CID164762872
Molecular FormulaC16H13IN2O2
Molecular Weight392.20 g/mol
Exact Mass392.00
IUPAC Namemethyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/N=N\c1ccc(I)cc1CC2
InChIInChI=1S/C16H13IN2O2/c1-21-16(20)12-5-3-10-2-4-11-8-13(17)6-7-14(11)18-19-15(10)9-12/h3,5-9H,2,4H2,1H3/b19-18-
InChIKeyMCUWXFCTYWSOED-HNENSFHCSA-N
XLogP4.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10656920
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methyl 7-methyl-5,6-dihydronaphthalene-2-carboxylate
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ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
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methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate?
The IUPAC name of methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate (CID 164762872) is methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate.
What is the SMILES notation for methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate?
The canonical SMILES for methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate is COC(=O)c1ccc2c(c1)/N=N\c1ccc(I)cc1CC2.
What is the InChIKey of methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate?
The InChIKey is MCUWXFCTYWSOED-HNENSFHCSA-N. The full InChI is InChI=1S/C16H13IN2O2/c1-21-16(20)12-5-3-10-2-4-11-8-13(17)6-7-14(11)18-19-15(10)9-12/h3,5-9H,2,4H2,1H3/b19-18-.
What are the key properties of methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate?
methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate has a molecular weight of 392.20 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-11,12-dihydrobenzo[c][1,2]benzodiazocine-8-carboxylate is sourced from PubChem (CID 164762872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).