8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid

C14H14N2O4 — CID 82184097

IUPAC8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc2c(C(=O)O)cc(C(C)C)nc12
InChIInChI=1S/C14H14N2O4/c1-7(2)12-6-11(14(17)18)10-5-9(16(19)20)4-8(3)13(10)15-12/h4-7H,1-3H3,(H,17,18)
InChIKeyRZNLUYXDUFCHFL-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.27
Rot. Bonds3

About 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid

8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid (PubChem CID 82184097) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid
PubChem CID82184097
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc2c(C(=O)O)cc(C(C)C)nc12
InChIInChI=1S/C14H14N2O4/c1-7(2)12-6-11(14(17)18)10-5-9(16(19)20)4-8(3)13(10)15-12/h4-7H,1-3H3,(H,17,18)
InChIKeyRZNLUYXDUFCHFL-UHFFFAOYSA-N
XLogP3.27
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
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CID 82184108
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
6-nitro-2-oxo-8-propan-2-yl-1H-quinoline-4-carboxylic acid
CID 94919757
2,3-dimethyl-7-nitroquinoxaline-5-carboxylic acid
CID 46707913
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
4-nitro-6-propan-2-ylpyridin-2-amine
CID 21495074
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
2-methyl-4,6-dinitrobenzoic acid
CID 53400679

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid (CID 82184097) is 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid is Cc1cc([N+](=O)[O-])cc2c(C(=O)O)cc(C(C)C)nc12.
What is the InChIKey of 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid?
The InChIKey is RZNLUYXDUFCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7(2)12-6-11(14(17)18)10-5-9(16(19)20)4-8(3)13(10)15-12/h4-7H,1-3H3,(H,17,18).
What are the key properties of 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid?
8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-nitro-2-propan-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 82184097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).