N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide

C18H14N4O8 — CID 2775574

IUPACN,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H14N4O8/c1-3-19(4-2)18(24)13-7-9(20(25)26)5-11-15(13)16-12(17(11)23)6-10(21(27)28)8-14(16)22(29)30/h5-8H,3-4H2,1-2H3
InChIKeyCAWMIAGOJJQOFU-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.10
Rot. Bonds6

About N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide

N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide (PubChem CID 2775574) has the molecular formula C18H14N4O8 and a molecular weight of 414.33 g/mol. Its IUPAC name is N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
PubChem CID2775574
Molecular FormulaC18H14N4O8
Molecular Weight414.33 g/mol
Exact Mass414.08
IUPAC NameN,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C18H14N4O8/c1-3-19(4-2)18(24)13-7-9(20(25)26)5-11-15(13)16-12(17(11)23)6-10(21(27)28)8-14(16)22(29)30/h5-8H,3-4H2,1-2H3
InChIKeyCAWMIAGOJJQOFU-UHFFFAOYSA-N
XLogP3.10
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
CID 2775737
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
CID 101368303
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
CID 14980172
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
CID 57209242
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 87578459
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide?
The IUPAC name of N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide (CID 2775574) is N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide?
The canonical SMILES for N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide is CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O.
What is the InChIKey of N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide?
The InChIKey is CAWMIAGOJJQOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O8/c1-3-19(4-2)18(24)13-7-9(20(25)26)5-11-15(13)16-12(17(11)23)6-10(21(27)28)8-14(16)22(29)30/h5-8H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide?
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide has a molecular weight of 414.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide is sourced from PubChem (CID 2775574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).