1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid

C17H13NO6 — CID 142731399

IUPAC1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid
SMILESCc1cc2c(c(C)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C17H13NO6/c1-8-7-11-10-5-3-4-6-12(10)17(15(19)20,16(21)22)13(11)9(2)14(8)18(23)24/h3-7H,1-2H3,(H,19,20)(H,21,22)
InChIKeyXNQQVRIDSLQHBQ-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.65
Rot. Bonds3

About 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid

1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid (PubChem CID 142731399) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid
PubChem CID142731399
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid
SMILESCc1cc2c(c(C)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C17H13NO6/c1-8-7-11-10-5-3-4-6-12(10)17(15(19)20,16(21)22)13(11)9(2)14(8)18(23)24/h3-7H,1-2H3,(H,19,20)(H,21,22)
InChIKeyXNQQVRIDSLQHBQ-UHFFFAOYSA-N
XLogP2.65
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid
CID 142731389
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid
CID 142731377
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
3-methyl-4-nitro-5-phenylphenol
CID 45098061
3-methyl-2-nitro-5-phenylbenzenesulfonic acid
CID 174359315
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
silver 3-methyl-2-nitrobenzoate
CID 162078770
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
methyl-(3-methyl-2-nitrophenyl)phosphinic acid
CID 126564150

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The IUPAC name of 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid (CID 142731399) is 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid is Cc1cc2c(c(C)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2.
What is the InChIKey of 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The InChIKey is XNQQVRIDSLQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c1-8-7-11-10-5-3-4-6-12(10)17(15(19)20,16(21)22)13(11)9(2)14(8)18(23)24/h3-7H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid?
1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid has a molecular weight of 327.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 142731399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).