5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole

C16H15N3 — CID 23549521

IUPAC5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole
SMILES[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1
InChIInChI=1S/C16H15N3/c1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16/h2-5,9-11,13H,6-8H2,(H,18,19)/b16-10-
InChIKeySQOYUFDJCRBZGB-YBEGLDIGSA-N
MW249.32 g/mol
LogP3.47
Rot. Bonds2

About 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole

5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole (PubChem CID 23549521) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole
PubChem CID23549521
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole
SMILES[C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1
InChIInChI=1S/C16H15N3/c1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16/h2-5,9-11,13H,6-8H2,(H,18,19)/b16-10-
InChIKeySQOYUFDJCRBZGB-YBEGLDIGSA-N
XLogP3.47
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile;4-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1,3-dihydroimidazole-2-thione;5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole;methane;2-[(1-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;(2E)-2-[2-[(2-sulfanylidene-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetonitrile
CID 160963340
5-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazole
CID 58681399
5-[3-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]pyrimidine
CID 59435380
5-(1H-imidazol-5-ylmethyl)-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 10199265
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
5-(9H-fluoren-2-ylmethyl)-1H-imidazole
CID 67618463
5-[(4-methylcyclohex-3-en-1-yl)methyl]-1H-imidazole
CID 20711765
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carbaldehyde;tetrachlorostannane
CID 160803449
7-(1H-imidazol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydroquinoline
CID 58975260
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
5-(1,2,3,4,5,6-hexahydronaphthalen-1-ylmethyl)-1H-imidazole
CID 142171931

Frequently Asked Questions

What is the IUPAC name of 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole?
The IUPAC name of 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole (CID 23549521) is 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole is [C-]#[N+]/C=C1\c2ccccc2CCC1Cc1cnc[nH]1.
What is the InChIKey of 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole?
The InChIKey is SQOYUFDJCRBZGB-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H15N3/c1-17-10-16-13(8-14-9-18-11-19-14)7-6-12-4-2-3-5-15(12)16/h2-5,9-11,13H,6-8H2,(H,18,19)/b16-10-.
What are the key properties of 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole?
5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole has a molecular weight of 249.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1Z)-1-(isocyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 23549521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).