9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane

C14H17FN2O5 — CID 133396344

IUPAC9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESCOc1cc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17FN2O5/c1-20-13-8-11(12(17(18)19)7-10(13)15)16-4-2-3-14(9-16)21-5-6-22-14/h7-8H,2-6,9H2,1H3
InChIKeyDATFPMRORKWVCN-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.09
Rot. Bonds3

About 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane

9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 133396344) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID133396344
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESCOc1cc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17FN2O5/c1-20-13-8-11(12(17(18)19)7-10(13)15)16-4-2-3-14(9-16)21-5-6-22-14/h7-8H,2-6,9H2,1H3
InChIKeyDATFPMRORKWVCN-UHFFFAOYSA-N
XLogP2.09
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
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

4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline
CID 107259477
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 116736719
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane (CID 133396344) is 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane is COc1cc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])cc1F.
What is the InChIKey of 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is DATFPMRORKWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-20-13-8-11(12(17(18)19)7-10(13)15)16-4-2-3-14(9-16)21-5-6-22-14/h7-8H,2-6,9H2,1H3.
What are the key properties of 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane?
9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 312.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 133396344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).