2,7-dinitrofluoren-9-one;pentanoic acid

C18H16N2O7 — CID 174419743

IUPAC2,7-dinitrofluoren-9-one;pentanoic acid
SMILESCCCCC(=O)O.O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H6N2O5.C5H10O2/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13;1-2-3-4-5(6)7/h1-6H;2-4H2,1H3,(H,6,7)
InChIKeyNSPQPFJAUOXPNU-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.98
Rot. Bonds5

About 2,7-dinitrofluoren-9-one;pentanoic acid

2,7-dinitrofluoren-9-one;pentanoic acid (PubChem CID 174419743) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 2,7-dinitrofluoren-9-one;pentanoic acid.

Molecular Properties

Compound Name2,7-dinitrofluoren-9-one;pentanoic acid
PubChem CID174419743
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name2,7-dinitrofluoren-9-one;pentanoic acid
SMILESCCCCC(=O)O.O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H6N2O5.C5H10O2/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13;1-2-3-4-5(6)7/h1-6H;2-4H2,1H3,(H,6,7)
InChIKeyNSPQPFJAUOXPNU-UHFFFAOYSA-N
XLogP3.98
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
dodecanoic acid;nitrobenzene;zinc
CID 174895076
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
butanoic acid;2,4-dinitrophenol
CID 175085952
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
(2,4-dinitrophenyl) pentanoate
CID 71404931
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid
CID 174475068
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501

Frequently Asked Questions

What is the IUPAC name of 2,7-dinitrofluoren-9-one;pentanoic acid?
The IUPAC name of 2,7-dinitrofluoren-9-one;pentanoic acid (CID 174419743) is 2,7-dinitrofluoren-9-one;pentanoic acid.
What is the SMILES notation for 2,7-dinitrofluoren-9-one;pentanoic acid?
The canonical SMILES for 2,7-dinitrofluoren-9-one;pentanoic acid is CCCCC(=O)O.O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,7-dinitrofluoren-9-one;pentanoic acid?
The InChIKey is NSPQPFJAUOXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O5.C5H10O2/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13;1-2-3-4-5(6)7/h1-6H;2-4H2,1H3,(H,6,7).
What are the key properties of 2,7-dinitrofluoren-9-one;pentanoic acid?
2,7-dinitrofluoren-9-one;pentanoic acid has a molecular weight of 372.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dinitrofluoren-9-one;pentanoic acid is sourced from PubChem (CID 174419743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).