9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile

C24H23N3O4 — CID 122485337

IUPAC9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile
SMILESCCC1(CC)c2cc(C(=O)/C(C)=N/O)ccc2-c2c(C#N)cc(C(=O)/C(C)=N/O)cc21
InChIInChI=1S/C24H23N3O4/c1-5-24(6-2)19-10-15(22(28)13(3)26-30)7-8-18(19)21-17(12-25)9-16(11-20(21)24)23(29)14(4)27-31/h7-11,30-31H,5-6H2,1-4H3/b26-13+,27-14+
InChIKeyXQYPVMAJSNADCB-BMNRKXRESA-N
MW417.47 g/mol
LogP4.71
Rot. Bonds6

About 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile

9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile (PubChem CID 122485337) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile.

Molecular Properties

Compound Name9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile
PubChem CID122485337
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile
SMILESCCC1(CC)c2cc(C(=O)/C(C)=N/O)ccc2-c2c(C#N)cc(C(=O)/C(C)=N/O)cc21
InChIInChI=1S/C24H23N3O4/c1-5-24(6-2)19-10-15(22(28)13(3)26-30)7-8-18(19)21-17(12-25)9-16(11-20(21)24)23(29)14(4)27-31/h7-11,30-31H,5-6H2,1-4H3/b26-13+,27-14+
InChIKeyXQYPVMAJSNADCB-BMNRKXRESA-N
XLogP4.71
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485270
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363
[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
CID 140729147
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554698
[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate
CID 122485360
[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate
CID 134185675
4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
CID 162693481

Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile?
The IUPAC name of 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile (CID 122485337) is 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile.
What is the SMILES notation for 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile?
The canonical SMILES for 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile is CCC1(CC)c2cc(C(=O)/C(C)=N/O)ccc2-c2c(C#N)cc(C(=O)/C(C)=N/O)cc21.
What is the InChIKey of 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile?
The InChIKey is XQYPVMAJSNADCB-BMNRKXRESA-N. The full InChI is InChI=1S/C24H23N3O4/c1-5-24(6-2)19-10-15(22(28)13(3)26-30)7-8-18(19)21-17(12-25)9-16(11-20(21)24)23(29)14(4)27-31/h7-11,30-31H,5-6H2,1-4H3/b26-13+,27-14+.
What are the key properties of 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile?
9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-2,7-bis[(2E)-2-hydroxyiminopropanoyl]fluorene-4-carbonitrile is sourced from PubChem (CID 122485337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).