5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine

C14H14N2 — CID 142104011

IUPAC5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine
SMILESC=C/C=C/C1=NCC(=C)Nc2ccccc21
InChIInChI=1S/C14H14N2/c1-3-4-8-13-12-7-5-6-9-14(12)16-11(2)10-15-13/h3-9,16H,1-2,10H2/b8-4+
InChIKeyHQPJYSRLGLMGRU-XBXARRHUSA-N
MW210.28 g/mol
LogP3.16
Rot. Bonds2

About 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine

5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine (PubChem CID 142104011) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine
PubChem CID142104011
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine
SMILESC=C/C=C/C1=NCC(=C)Nc2ccccc21
InChIInChI=1S/C14H14N2/c1-3-4-8-13-12-7-5-6-9-14(12)16-11(2)10-15-13/h3-9,16H,1-2,10H2/b8-4+
InChIKeyHQPJYSRLGLMGRU-XBXARRHUSA-N
XLogP3.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepine
CID 59966586
5-[(1Z)-buta-1,3-dienyl]-1,4-dihydroquinazoline
CID 88575613
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
ethane;3-[(E)-prop-1-enyl]-1H-isoindole
CID 157348217
3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
CID 143060410
3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine
CID 154948076
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
1-buta-1,3-dienyl-2-phenylbenzene
CID 54164854
5-[(E)-2-(2-methylphenyl)ethenyl]-2,3-dihydro-1H-1,4-benzodiazepine
CID 142104069
(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
CID 154946644
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine (CID 142104011) is 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine is C=C/C=C/C1=NCC(=C)Nc2ccccc21.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine?
The InChIKey is HQPJYSRLGLMGRU-XBXARRHUSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-4-8-13-12-7-5-6-9-14(12)16-11(2)10-15-13/h3-9,16H,1-2,10H2/b8-4+.
What are the key properties of 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine?
5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine has a molecular weight of 210.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 142104011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).