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

C19H17NO6 — CID 142731389

IUPAC1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid
SMILESCCc1cc2c(c(CC)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C19H17NO6/c1-3-10-9-13-12-7-5-6-8-14(12)19(17(21)22,18(23)24)15(13)11(4-2)16(10)20(25)26/h5-9H,3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKGSUZNRSUBSYMV-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.16
Rot. Bonds5

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

1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid (PubChem CID 142731389) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid
PubChem CID142731389
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid
SMILESCCc1cc2c(c(CC)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C19H17NO6/c1-3-10-9-13-12-7-5-6-8-14(12)19(17(21)22,18(23)24)15(13)11(4-2)16(10)20(25)26/h5-9H,3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKGSUZNRSUBSYMV-UHFFFAOYSA-N
XLogP3.16
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.16
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-dimethyl-2-nitrofluorene-9,9-dicarboxylic acid
CID 142731399
1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid
CID 142731377
2,4,6-triethyl-3-nitrobenzamide
CID 87445996
3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid
CID 142731416
1-ethyl-2-(2-methylphenyl)-3-nitroazulene
CID 101157064
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
2,3-diethylbiphenylene
CID 134993289
1,2-dinitro-9,9-dipropylfluorene
CID 141452421
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
(2,4,5-triethyl-3-nitrophenyl)methanetriol
CID 21402119
2-ethyl-3-nitrobenzoate
CID 21114937
1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid
CID 142731402

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The IUPAC name of 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid (CID 142731389) is 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The canonical SMILES for 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid is CCc1cc2c(c(CC)c1[N+](=O)[O-])C(C(=O)O)(C(=O)O)c1ccccc1-2.
What is the InChIKey of 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid?
The InChIKey is KGSUZNRSUBSYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-3-10-9-13-12-7-5-6-8-14(12)19(17(21)22,18(23)24)15(13)11(4-2)16(10)20(25)26/h5-9H,3-4H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid?
1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 142731389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).