5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one

C15H13IN2O — CID 3042981

IUPAC5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CNC(=C2C=CC=C2)c2cc(I)ccc21
InChIInChI=1S/C15H13IN2O/c1-18-13-7-6-11(16)8-12(13)15(17-9-14(18)19)10-4-2-3-5-10/h2-8,17H,9H2,1H3
InChIKeyRVWYQAKZBIULMY-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.69
Rot. Bonds

About 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one

5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one (PubChem CID 3042981) has the molecular formula C15H13IN2O and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
PubChem CID3042981
Molecular FormulaC15H13IN2O
Molecular Weight364.19 g/mol
Exact Mass364.01
IUPAC Name5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CNC(=C2C=CC=C2)c2cc(I)ccc21
InChIInChI=1S/C15H13IN2O/c1-18-13-7-6-11(16)8-12(13)15(17-9-14(18)19)10-4-2-3-5-10/h2-8,17H,9H2,1H3
InChIKeyRVWYQAKZBIULMY-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-1-methyl-3,4-dihydroquinazolin-2-one
CID 22413793
6-amino-1-methyl-3,4-dihydroquinoxalin-2-one
CID 28693613
7-chloro-1-methyl-3,4-dihydroquinoxalin-2-one
CID 84619430
7-iodo-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10245205
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
5-bromo-1,7-dimethyl-3,4-dihydroquinoxalin-2-one
CID 84635544
6-iodo-2,4-dihydro-1H-isoquinolin-3-one
CID 143496799
methyl 4-methyl-3-oxo-1,2-dihydroquinoxaline-6-carboxylate
CID 91671836
7-bromo-6-fluoro-1-methyl-3,4-dihydroquinoxalin-2-one
CID 162753594
5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one
CID 71098940
1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787632
5-iodo-1-nonyl-3H-indol-2-one
CID 79784933

Frequently Asked Questions

What is the IUPAC name of 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one (CID 3042981) is 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one is CN1C(=O)CNC(=C2C=CC=C2)c2cc(I)ccc21.
What is the InChIKey of 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RVWYQAKZBIULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O/c1-18-13-7-6-11(16)8-12(13)15(17-9-14(18)19)10-4-2-3-5-10/h2-8,17H,9H2,1H3.
What are the key properties of 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one?
5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 364.19 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3042981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).