3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile

C12H10N4O3 — CID 21429078

IUPAC3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
SMILESCn1c([N+](=O)[O-])cnc1COc1cccc(C#N)c1
InChIInChI=1S/C12H10N4O3/c1-15-11(14-7-12(15)16(17)18)8-19-10-4-2-3-9(5-10)6-13/h2-5,7H,8H2,1H3
InChIKeyFWWAQJBSNJKOAC-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.78
Rot. Bonds4

About 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile

3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile (PubChem CID 21429078) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
PubChem CID21429078
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
SMILESCn1c([N+](=O)[O-])cnc1COc1cccc(C#N)c1
InChIInChI=1S/C12H10N4O3/c1-15-11(14-7-12(15)16(17)18)8-19-10-4-2-3-9(5-10)6-13/h2-5,7H,8H2,1H3
InChIKeyFWWAQJBSNJKOAC-UHFFFAOYSA-N
XLogP1.78
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine
CID 4167255
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole
CID 135207436
3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 79240035
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
3-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 60871497

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The IUPAC name of 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile (CID 21429078) is 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The canonical SMILES for 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile is Cn1c([N+](=O)[O-])cnc1COc1cccc(C#N)c1.
What is the InChIKey of 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The InChIKey is FWWAQJBSNJKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15-11(14-7-12(15)16(17)18)8-19-10-4-2-3-9(5-10)6-13/h2-5,7H,8H2,1H3.
What are the key properties of 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 21429078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).