N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine

C16H21N3O5 — CID 133378052

IUPACN-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c20-18(21)13-4-5-14(15(10-13)19(22)23)17-12-6-9-24-16(11-12)7-2-1-3-8-16/h4-5,10,12,17H,1-3,6-9,11H2
InChIKeyUSQHKTVQLSFERF-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.80
Rot. Bonds4

About N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine

N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine (PubChem CID 133378052) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
PubChem CID133378052
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC NameN-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c20-18(21)13-4-5-14(15(10-13)19(22)23)17-12-6-9-24-16(11-12)7-2-1-3-8-16/h4-5,10,12,17H,1-3,6-9,11H2
InChIKeyUSQHKTVQLSFERF-UHFFFAOYSA-N
XLogP3.80
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.80
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

N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377672
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
6-nitro-2-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-4-carbonitrile
CID 133377952
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
6-methyl-2-(3-nitrophenyl)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-amine
CID 133378040

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine (CID 133378052) is N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine is O=[N+]([O-])c1ccc(NC2CCOC3(CCCCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The InChIKey is USQHKTVQLSFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c20-18(21)13-4-5-14(15(10-13)19(22)23)17-12-6-9-24-16(11-12)7-2-1-3-8-16/h4-5,10,12,17H,1-3,6-9,11H2.
What are the key properties of N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine?
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine has a molecular weight of 335.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 133378052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).