8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one

C25H28N2O4 — CID 158597357

IUPAC8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C25H28N2O4/c1-5-26(6-2)11-12-31-18-8-10-20-21(15-18)25(3,4)22-14-16-13-17(27(29)30)7-9-19(16)23(22)24(20)28/h7-10,13,15H,5-6,11-12,14H2,1-4H3
InChIKeyLQUUWXDWSGOICR-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.80
Rot. Bonds7

About 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one

8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one (PubChem CID 158597357) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one.

Molecular Properties

Compound Name8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one
PubChem CID158597357
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one
SMILESCCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C25H28N2O4/c1-5-26(6-2)11-12-31-18-8-10-20-21(15-18)25(3,4)22-14-16-13-17(27(29)30)7-9-19(16)23(22)24(20)28/h7-10,13,15H,5-6,11-12,14H2,1-4H3
InChIKeyLQUUWXDWSGOICR-UHFFFAOYSA-N
XLogP4.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.80
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

8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
3-amino-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67127731
8-[2-(diethylamino)ethoxy]-3-ethyl-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835239
2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
CID 149207171
N,N-diethyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 10490742
3-[[6-[3-(diethylamino)propoxy]-9H-fluoren-2-yl]oxy]-N,N-diethylpropan-1-amine
CID 57439221
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
8-[2-(diethylamino)ethoxy]-5-(2-hydroxyethyl)-6,6-dimethylbenzo[b]carbazol-11-one
CID 66834124
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849

Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one?
The IUPAC name of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one (CID 158597357) is 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one.
What is the SMILES notation for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one?
The canonical SMILES for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one is CCN(CC)CCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one?
The InChIKey is LQUUWXDWSGOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-26(6-2)11-12-31-18-8-10-20-21(15-18)25(3,4)22-14-16-13-17(27(29)30)7-9-19(16)23(22)24(20)28/h7-10,13,15H,5-6,11-12,14H2,1-4H3.
What are the key properties of 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one?
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one has a molecular weight of 420.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one is sourced from PubChem (CID 158597357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).