9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate

C23H19N3O5 — CID 169469927

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c[n+]([O-])ccc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N3O5/c27-23(24-12-5-6-16-14-25(28)13-11-22(16)26(29)30)31-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,13-14,21H,12,15H2,(H,24,27)
InChIKeyFYKVUJZTOIXTLO-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.78
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate (PubChem CID 169469927) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
PubChem CID169469927
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c[n+]([O-])ccc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N3O5/c27-23(24-12-5-6-16-14-25(28)13-11-22(16)26(29)30)31-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,13-14,21H,12,15H2,(H,24,27)
InChIKeyFYKVUJZTOIXTLO-UHFFFAOYSA-N
XLogP3.78
TPSA108.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470197
9H-fluoren-9-ylmethyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169470486
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[3-(3-hydroxy-4-nitrophenyl)prop-2-enyl]carbamate
CID 169470028
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470233
9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470492
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
CID 169470442
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469901
9H-fluoren-9-ylmethyl N-[3-[1-(2-nitrophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
CID 169470552
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate (CID 169469927) is 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1c[n+]([O-])ccc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate?
The InChIKey is FYKVUJZTOIXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c27-23(24-12-5-6-16-14-25(28)13-11-22(16)26(29)30)31-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,13-14,21H,12,15H2,(H,24,27).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate has a molecular weight of 417.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169469927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).