(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide

C22H15N5O8 — CID 6051228

IUPAC(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1
InChIInChI=1S/C22H15N5O8/c1-11(12-5-3-2-4-6-12)23-22(28)17-9-13(25(30)31)7-15-19(17)20-16(21(15)24-29)8-14(26(32)33)10-18(20)27(34)35/h2-11,29H,1H3,(H,23,28)/b24-21-
InChIKeyGPZYUPIULQBBTB-FLFQWRMESA-N
MW477.39 g/mol
LogP4.11
Rot. Bonds6

About (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide

(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide (PubChem CID 6051228) has the molecular formula C22H15N5O8 and a molecular weight of 477.39 g/mol. Its IUPAC name is (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide.

Molecular Properties

Compound Name(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
PubChem CID6051228
Molecular FormulaC22H15N5O8
Molecular Weight477.39 g/mol
Exact Mass477.09
IUPAC Name(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1
InChIInChI=1S/C22H15N5O8/c1-11(12-5-3-2-4-6-12)23-22(28)17-9-13(25(30)31)7-15-19(17)20-16(21(15)24-29)8-14(26(32)33)10-18(20)27(34)35/h2-11,29H,1H3,(H,23,28)/b24-21-
InChIKeyGPZYUPIULQBBTB-FLFQWRMESA-N
XLogP4.11
TPSA191.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
methyl 9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6796429
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 43012060
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931

Frequently Asked Questions

What is the IUPAC name of (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide?
The IUPAC name of (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide (CID 6051228) is (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide.
What is the SMILES notation for (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide?
The canonical SMILES for (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide is CC(NC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O)c1ccccc1.
What is the InChIKey of (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide?
The InChIKey is GPZYUPIULQBBTB-FLFQWRMESA-N. The full InChI is InChI=1S/C22H15N5O8/c1-11(12-5-3-2-4-6-12)23-22(28)17-9-13(25(30)31)7-15-19(17)20-16(21(15)24-29)8-14(26(32)33)10-18(20)27(34)35/h2-11,29H,1H3,(H,23,28)/b24-21-.
What are the key properties of (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide?
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide has a molecular weight of 477.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide is sourced from PubChem (CID 6051228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).