2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine

C14H15IN2 — CID 139528330

IUPAC2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine
SMILESC=C/C=C\N1Cc2ccccc2C(I)N=C1C
InChIInChI=1S/C14H15IN2/c1-3-4-9-17-10-12-7-5-6-8-13(12)14(15)16-11(17)2/h3-9,14H,1,10H2,2H3/b9-4-
InChIKeyQUQHVMSHCNTCQI-WTKPLQERSA-N
MW338.19 g/mol
LogP4.05
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine

2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine (PubChem CID 139528330) has the molecular formula C14H15IN2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine
PubChem CID139528330
Molecular FormulaC14H15IN2
Molecular Weight338.19 g/mol
Exact Mass338.03
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine
SMILESC=C/C=C\N1Cc2ccccc2C(I)N=C1C
InChIInChI=1S/C14H15IN2/c1-3-4-9-17-10-12-7-5-6-8-13(12)14(15)16-11(17)2/h3-9,14H,1,10H2,2H3/b9-4-
InChIKeyQUQHVMSHCNTCQI-WTKPLQERSA-N
XLogP4.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine (CID 139528330) is 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine is C=C/C=C\N1Cc2ccccc2C(I)N=C1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine?
The InChIKey is QUQHVMSHCNTCQI-WTKPLQERSA-N. The full InChI is InChI=1S/C14H15IN2/c1-3-4-9-17-10-12-7-5-6-8-13(12)14(15)16-11(17)2/h3-9,14H,1,10H2,2H3/b9-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine?
2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine has a molecular weight of 338.19 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine is sourced from PubChem (CID 139528330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).