N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide

C11H9ClN4O3 — CID 88831192

IUPACN-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
SMILESCn1c(C=[N+]([O-])c2ccc(Cl)cc2)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-14-10(6-13-11(14)16(18)19)7-15(17)9-4-2-8(12)3-5-9/h2-7H,1H3
InChIKeyDMORCXNVPDDGHK-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.24
Rot. Bonds3

About N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide

N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide (PubChem CID 88831192) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
PubChem CID88831192
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC NameN-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
SMILESCn1c(C=[N+]([O-])c2ccc(Cl)cc2)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-14-10(6-13-11(14)16(18)19)7-15(17)9-4-2-8(12)3-5-9/h2-7H,1H3
InChIKeyDMORCXNVPDDGHK-UHFFFAOYSA-N
XLogP2.24
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide?
The IUPAC name of N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide (CID 88831192) is N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide?
The canonical SMILES for N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide is Cn1c(C=[N+]([O-])c2ccc(Cl)cc2)cnc1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide?
The InChIKey is DMORCXNVPDDGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-14-10(6-13-11(14)16(18)19)7-15(17)9-4-2-8(12)3-5-9/h2-7H,1H3.
What are the key properties of N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide?
N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide has a molecular weight of 280.67 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide is sourced from PubChem (CID 88831192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).