2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one

C20H16BrNO4 — CID 149207171

IUPAC2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(=O)C1=C(Cc3cc(Br)ccc31)C2(C)C
InChIInChI=1S/C20H16BrNO4/c1-20(2)14-9-17(26-3)16(22(24)25)8-13(14)19(23)18-12-5-4-11(21)6-10(12)7-15(18)20/h4-6,8-9H,7H2,1-3H3
InChIKeyXFVNAWRCYOLVRY-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.85
Rot. Bonds2

About 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one

2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one (PubChem CID 149207171) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one.

Molecular Properties

Compound Name2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
PubChem CID149207171
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(=O)C1=C(Cc3cc(Br)ccc31)C2(C)C
InChIInChI=1S/C20H16BrNO4/c1-20(2)14-9-17(26-3)16(22(24)25)8-13(14)19(23)18-12-5-4-11(21)6-10(12)7-15(18)20/h4-6,8-9H,7H2,1-3H3
InChIKeyXFVNAWRCYOLVRY-UHFFFAOYSA-N
XLogP4.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one?
The IUPAC name of 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one (CID 149207171) is 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one.
What is the SMILES notation for 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one?
The canonical SMILES for 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one is COc1cc2c(cc1[N+](=O)[O-])C(=O)C1=C(Cc3cc(Br)ccc31)C2(C)C.
What is the InChIKey of 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one?
The InChIKey is XFVNAWRCYOLVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-20(2)14-9-17(26-3)16(22(24)25)8-13(14)19(23)18-12-5-4-11(21)6-10(12)7-15(18)20/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one?
2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one has a molecular weight of 414.26 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one is sourced from PubChem (CID 149207171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).