[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C23H17NO5 — CID 7233811

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1[N+](=O)[O-]
InChIInChI=1S/C23H17NO5/c1-14-5-4-8-19(22(14)24(27)28)23(26)29-13-21(25)17-10-9-16-11-15-6-2-3-7-18(15)20(16)12-17/h2-10,12H,11,13H2,1H3
InChIKeyJMWOCTLBZSSAKW-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.51
Rot. Bonds5

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7233811) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7233811
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1[N+](=O)[O-]
InChIInChI=1S/C23H17NO5/c1-14-5-4-8-19(22(14)24(27)28)23(26)29-13-21(25)17-10-9-16-11-15-6-2-3-7-18(15)20(16)12-17/h2-10,12H,11,13H2,1H3
InChIKeyJMWOCTLBZSSAKW-UHFFFAOYSA-N
XLogP4.51
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.51
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'}

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859801
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2445435
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489133
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7502110
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7290925
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723570
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523919
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
CID 7662912
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7825922

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7233811) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1[N+](=O)[O-].
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is JMWOCTLBZSSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-14-5-4-8-19(22(14)24(27)28)23(26)29-13-21(25)17-10-9-16-11-15-6-2-3-7-18(15)20(16)12-17/h2-10,12H,11,13H2,1H3.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 387.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7233811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).