1,2-dimethyl-6-nitroindole-3-carboxylic acid

C11H10N2O4 — CID 105493943

IUPAC1,2-dimethyl-6-nitroindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc([N+](=O)[O-])cc2n1C
InChIInChI=1S/C11H10N2O4/c1-6-10(11(14)15)8-4-3-7(13(16)17)5-9(8)12(6)2/h3-5H,1-2H3,(H,14,15)
InChIKeyDCTYSFHFNXULSP-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.09
Rot. Bonds2

About 1,2-dimethyl-6-nitroindole-3-carboxylic acid

1,2-dimethyl-6-nitroindole-3-carboxylic acid (PubChem CID 105493943) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 1,2-dimethyl-6-nitroindole-3-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-6-nitroindole-3-carboxylic acid
PubChem CID105493943
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name1,2-dimethyl-6-nitroindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc([N+](=O)[O-])cc2n1C
InChIInChI=1S/C11H10N2O4/c1-6-10(11(14)15)8-4-3-7(13(16)17)5-9(8)12(6)2/h3-5H,1-2H3,(H,14,15)
InChIKeyDCTYSFHFNXULSP-UHFFFAOYSA-N
XLogP2.09
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.09
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

2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
CID 12628432
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
3-(1-methyl-6-nitroindol-3-yl)-2-oxopropanamide
CID 141039316
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-nitroindole-3-carboxylic acid?
The IUPAC name of 1,2-dimethyl-6-nitroindole-3-carboxylic acid (CID 105493943) is 1,2-dimethyl-6-nitroindole-3-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-6-nitroindole-3-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-6-nitroindole-3-carboxylic acid is Cc1c(C(=O)O)c2ccc([N+](=O)[O-])cc2n1C.
What is the InChIKey of 1,2-dimethyl-6-nitroindole-3-carboxylic acid?
The InChIKey is DCTYSFHFNXULSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-6-10(11(14)15)8-4-3-7(13(16)17)5-9(8)12(6)2/h3-5H,1-2H3,(H,14,15).
What are the key properties of 1,2-dimethyl-6-nitroindole-3-carboxylic acid?
1,2-dimethyl-6-nitroindole-3-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-nitroindole-3-carboxylic acid is sourced from PubChem (CID 105493943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).