3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride

C12H12ClN2O2- — CID 53350504

IUPAC3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
SMILESCOc1ccc(C=O)cc1Cn1ccnc1.[Cl-]
InChIInChI=1S/C12H12N2O2.ClH/c1-16-12-3-2-10(8-15)6-11(12)7-14-5-4-13-9-14;/h2-6,8-9H,7H2,1H3;1H/p-1
InChIKeyQKORADKNTNYSQG-UHFFFAOYSA-M
MW251.69 g/mol
LogP-1.24
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride

3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride (PubChem CID 53350504) has the molecular formula C12H12ClN2O2- and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
PubChem CID53350504
Molecular FormulaC12H12ClN2O2-
Molecular Weight251.69 g/mol
Exact Mass251.06
IUPAC Name3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
SMILESCOc1ccc(C=O)cc1Cn1ccnc1.[Cl-]
InChIInChI=1S/C12H12N2O2.ClH/c1-16-12-3-2-10(8-15)6-11(12)7-14-5-4-13-9-14;/h2-6,8-9H,7H2,1H3;1H/p-1
InChIKeyQKORADKNTNYSQG-UHFFFAOYSA-M
XLogP-1.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66309771
1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
1-(3-bromophenyl)-N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]methanamine
CID 20956367
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66407918
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride?
The IUPAC name of 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride (CID 53350504) is 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride is COc1ccc(C=O)cc1Cn1ccnc1.[Cl-].
What is the InChIKey of 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride?
The InChIKey is QKORADKNTNYSQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O2.ClH/c1-16-12-3-2-10(8-15)6-11(12)7-14-5-4-13-9-14;/h2-6,8-9H,7H2,1H3;1H/p-1.
What are the key properties of 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride?
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride has a molecular weight of 251.69 g/mol, XLogP of -1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride is sourced from PubChem (CID 53350504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).