5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile

C13H11ClN4O3 — CID 21429154

IUPAC5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H11ClN4O3/c1-2-17-12(16-7-13(17)18(19)20)8-21-11-4-3-10(14)5-9(11)6-15/h3-5,7H,2,8H2,1H3
InChIKeyVLAVHLQKQPLXEY-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.92
Rot. Bonds5

About 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile

5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile (PubChem CID 21429154) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
PubChem CID21429154
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H11ClN4O3/c1-2-17-12(16-7-13(17)18(19)20)8-21-11-4-3-10(14)5-9(11)6-15/h3-5,7H,2,8H2,1H3
InChIKeyVLAVHLQKQPLXEY-UHFFFAOYSA-N
XLogP2.92
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.92
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-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole
CID 21429102
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987
1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
CID 21429106
4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 113277288
1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
CID 21429120
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789
3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429078
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile (CID 21429154) is 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile is CCn1c([N+](=O)[O-])cnc1COc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
The InChIKey is VLAVHLQKQPLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-2-17-12(16-7-13(17)18(19)20)8-21-11-4-3-10(14)5-9(11)6-15/h3-5,7H,2,8H2,1H3.
What are the key properties of 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile?
5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile has a molecular weight of 306.71 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 21429154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).