butyl 7-nitro-9H-fluorene-4-carboxylate

C18H17NO4 — CID 10686463

IUPACbutyl 7-nitro-9H-fluorene-4-carboxylate
SMILESCCCCOC(=O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C18H17NO4/c1-2-3-9-23-18(20)16-6-4-5-12-10-13-11-14(19(21)22)7-8-15(13)17(12)16/h4-8,11H,2-3,9-10H2,1H3
InChIKeyBFYFAMXPDBXRSE-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.12
Rot. Bonds5

About butyl 7-nitro-9H-fluorene-4-carboxylate

butyl 7-nitro-9H-fluorene-4-carboxylate (PubChem CID 10686463) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is butyl 7-nitro-9H-fluorene-4-carboxylate.

Molecular Properties

Compound Namebutyl 7-nitro-9H-fluorene-4-carboxylate
PubChem CID10686463
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namebutyl 7-nitro-9H-fluorene-4-carboxylate
SMILESCCCCOC(=O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C18H17NO4/c1-2-3-9-23-18(20)16-6-4-5-12-10-13-11-14(19(21)22)7-8-15(13)17(12)16/h4-8,11H,2-3,9-10H2,1H3
InChIKeyBFYFAMXPDBXRSE-UHFFFAOYSA-N
XLogP4.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 7-nitro-9H-fluorene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 7-nitro-9H-fluorene-4-carboxylate?
The IUPAC name of butyl 7-nitro-9H-fluorene-4-carboxylate (CID 10686463) is butyl 7-nitro-9H-fluorene-4-carboxylate.
What is the SMILES notation for butyl 7-nitro-9H-fluorene-4-carboxylate?
The canonical SMILES for butyl 7-nitro-9H-fluorene-4-carboxylate is CCCCOC(=O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2.
What is the InChIKey of butyl 7-nitro-9H-fluorene-4-carboxylate?
The InChIKey is BFYFAMXPDBXRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-3-9-23-18(20)16-6-4-5-12-10-13-11-14(19(21)22)7-8-15(13)17(12)16/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of butyl 7-nitro-9H-fluorene-4-carboxylate?
butyl 7-nitro-9H-fluorene-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-nitro-9H-fluorene-4-carboxylate is sourced from PubChem (CID 10686463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).