3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde

C16H13N3O — CID 154693357

IUPAC3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde
SMILES[H]/N=C/C=C\c1ncc(C#Cc2cc(C=O)ccc2C)[nH]1
InChIInChI=1S/C16H13N3O/c1-12-4-5-13(11-20)9-14(12)6-7-15-10-18-16(19-15)3-2-8-17/h2-5,8-11,17H,1H3,(H,18,19)/b3-2-,17-8+
InChIKeyYIKVHYIFRDSMMK-IMPIVCIASA-N
MW263.30 g/mol
LogP2.59
Rot. Bonds3

About 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde

3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde (PubChem CID 154693357) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde
PubChem CID154693357
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde
SMILES[H]/N=C/C=C\c1ncc(C#Cc2cc(C=O)ccc2C)[nH]1
InChIInChI=1S/C16H13N3O/c1-12-4-5-13(11-20)9-14(12)6-7-15-10-18-16(19-15)3-2-8-17/h2-5,8-11,17H,1H3,(H,18,19)/b3-2-,17-8+
InChIKeyYIKVHYIFRDSMMK-IMPIVCIASA-N
XLogP2.59
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde?
The IUPAC name of 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde (CID 154693357) is 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde.
What is the SMILES notation for 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde?
The canonical SMILES for 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde is [H]/N=C/C=C\c1ncc(C#Cc2cc(C=O)ccc2C)[nH]1.
What is the InChIKey of 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde?
The InChIKey is YIKVHYIFRDSMMK-IMPIVCIASA-N. The full InChI is InChI=1S/C16H13N3O/c1-12-4-5-13(11-20)9-14(12)6-7-15-10-18-16(19-15)3-2-8-17/h2-5,8-11,17H,1H3,(H,18,19)/b3-2-,17-8+.
What are the key properties of 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde?
3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-4-methylbenzaldehyde is sourced from PubChem (CID 154693357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).