methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate

C22H17NO4 — CID 150029408

IUPACmethyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1cc(C)cc2c1Cc1ccccc1-2
InChIInChI=1S/C22H17NO4/c1-13-9-18-16-6-4-3-5-14(16)11-20(18)19(10-13)21-12-15(23(25)26)7-8-17(21)22(24)27-2/h3-10,12H,11H2,1-2H3
InChIKeyDGYADORAJWSCRN-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.93
Rot. Bonds3

About methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate

methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate (PubChem CID 150029408) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate
PubChem CID150029408
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1cc(C)cc2c1Cc1ccccc1-2
InChIInChI=1S/C22H17NO4/c1-13-9-18-16-6-4-3-5-14(16)11-20(18)19(10-13)21-12-15(23(25)26)7-8-17(21)22(24)27-2/h3-10,12H,11H2,1-2H3
InChIKeyDGYADORAJWSCRN-UHFFFAOYSA-N
XLogP4.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
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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methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
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methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
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3-nitro-9,10-dihydrophenanthrene
CID 614448

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate?
The IUPAC name of methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate (CID 150029408) is methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1-c1cc(C)cc2c1Cc1ccccc1-2.
What is the InChIKey of methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate?
The InChIKey is DGYADORAJWSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-13-9-18-16-6-4-3-5-14(16)11-20(18)19(10-13)21-12-15(23(25)26)7-8-17(21)22(24)27-2/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate?
methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate has a molecular weight of 359.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-9H-fluoren-1-yl)-4-nitrobenzoate is sourced from PubChem (CID 150029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).