2,4-dimethyl-8,9-dinitrobenzo[h]quinoline

C15H11N3O4 — CID 21159480

IUPAC2,4-dimethyl-8,9-dinitrobenzo[h]quinoline
SMILESCc1cc(C)c2ccc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3c2n1
InChIInChI=1S/C15H11N3O4/c1-8-5-9(2)16-15-11(8)4-3-10-6-13(17(19)20)14(18(21)22)7-12(10)15/h3-7H,1-2H3
InChIKeyMPZZLSZZAKYOBI-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.82
Rot. Bonds2

About 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline

2,4-dimethyl-8,9-dinitrobenzo[h]quinoline (PubChem CID 21159480) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline.

Molecular Properties

Compound Name2,4-dimethyl-8,9-dinitrobenzo[h]quinoline
PubChem CID21159480
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2,4-dimethyl-8,9-dinitrobenzo[h]quinoline
SMILESCc1cc(C)c2ccc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3c2n1
InChIInChI=1S/C15H11N3O4/c1-8-5-9(2)16-15-11(8)4-3-10-6-13(17(19)20)14(18(21)22)7-12(10)15/h3-7H,1-2H3
InChIKeyMPZZLSZZAKYOBI-UHFFFAOYSA-N
XLogP3.82
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline?
The IUPAC name of 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline (CID 21159480) is 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline.
What is the SMILES notation for 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline?
The canonical SMILES for 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline is Cc1cc(C)c2ccc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3c2n1.
What is the InChIKey of 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline?
The InChIKey is MPZZLSZZAKYOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-8-5-9(2)16-15-11(8)4-3-10-6-13(17(19)20)14(18(21)22)7-12(10)15/h3-7H,1-2H3.
What are the key properties of 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline?
2,4-dimethyl-8,9-dinitrobenzo[h]quinoline has a molecular weight of 297.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8,9-dinitrobenzo[h]quinoline is sourced from PubChem (CID 21159480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).