1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile

C14H11BrN4O2 — CID 86794612

IUPAC1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1cc(Cn2cnc(C#N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C14H11BrN4O2/c1-20-13-4-9(3-10(15)14(13)21-2)7-19-8-18-11(5-16)12(19)6-17/h3-4,8H,7H2,1-2H3
InChIKeyCQIDBBKNQRBPNN-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.45
Rot. Bonds4

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 86794612) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID86794612
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1cc(Cn2cnc(C#N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C14H11BrN4O2/c1-20-13-4-9(3-10(15)14(13)21-2)7-19-8-18-11(5-16)12(19)6-17/h3-4,8H,7H2,1-2H3
InChIKeyCQIDBBKNQRBPNN-UHFFFAOYSA-N
XLogP2.45
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 133284743
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole
CID 167804912
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
CID 11185144
1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
CID 75508734
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (CID 86794612) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is COc1cc(Cn2cnc(C#N)c2C#N)cc(Br)c1OC.
What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is CQIDBBKNQRBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-20-13-4-9(3-10(15)14(13)21-2)7-19-8-18-11(5-16)12(19)6-17/h3-4,8H,7H2,1-2H3.
What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 347.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).