2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline

C15H13ClN4O2 — CID 24650163

IUPAC2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline
SMILESCc1ccc2cc(Cn3cnc([N+](=O)[O-])c3)c(Cl)nc2c1C
InChIInChI=1S/C15H13ClN4O2/c1-9-3-4-11-5-12(15(16)18-14(11)10(9)2)6-19-7-13(17-8-19)20(21)22/h3-5,7-8H,6H2,1-2H3
InChIKeySRVGZMBASPQGMR-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.66
Rot. Bonds3

About 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline

2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline (PubChem CID 24650163) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline
PubChem CID24650163
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline
SMILESCc1ccc2cc(Cn3cnc([N+](=O)[O-])c3)c(Cl)nc2c1C
InChIInChI=1S/C15H13ClN4O2/c1-9-3-4-11-5-12(15(16)18-14(11)10(9)2)6-19-7-13(17-8-19)20(21)22/h3-5,7-8H,6H2,1-2H3
InChIKeySRVGZMBASPQGMR-UHFFFAOYSA-N
XLogP3.66
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline (CID 24650163) is 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline is Cc1ccc2cc(Cn3cnc([N+](=O)[O-])c3)c(Cl)nc2c1C.
What is the InChIKey of 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline?
The InChIKey is SRVGZMBASPQGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-9-3-4-11-5-12(15(16)18-14(11)10(9)2)6-19-7-13(17-8-19)20(21)22/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline?
2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline has a molecular weight of 316.75 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline is sourced from PubChem (CID 24650163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).