8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane

C15H18ClNO4 — CID 79899966

IUPAC8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(OC2CCOC3(CCC3)C2)c(CCl)c1
InChIInChI=1S/C15H18ClNO4/c16-10-11-8-12(17(18)19)2-3-14(11)21-13-4-7-20-15(9-13)5-1-6-15/h2-3,8,13H,1,4-7,9-10H2
InChIKeyYGWMNDROSRXVIT-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.81
Rot. Bonds4

About 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane

8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane (PubChem CID 79899966) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
PubChem CID79899966
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(OC2CCOC3(CCC3)C2)c(CCl)c1
InChIInChI=1S/C15H18ClNO4/c16-10-11-8-12(17(18)19)2-3-14(11)21-13-4-7-20-15(9-13)5-1-6-15/h2-3,8,13H,1,4-7,9-10H2
InChIKeyYGWMNDROSRXVIT-UHFFFAOYSA-N
XLogP3.81
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
CID 79900246
9-[2-(chloromethyl)-4-methoxyphenoxy]-6-oxaspiro[4.5]decane
CID 79899956
3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79901928
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248
1-[5-fluoro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-N-methylmethanamine
CID 107695140
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573

Frequently Asked Questions

What is the IUPAC name of 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane?
The IUPAC name of 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane (CID 79899966) is 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane.
What is the SMILES notation for 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane?
The canonical SMILES for 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane is O=[N+]([O-])c1ccc(OC2CCOC3(CCC3)C2)c(CCl)c1.
What is the InChIKey of 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane?
The InChIKey is YGWMNDROSRXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-10-11-8-12(17(18)19)2-3-14(11)21-13-4-7-20-15(9-13)5-1-6-15/h2-3,8,13H,1,4-7,9-10H2.
What are the key properties of 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane?
8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane has a molecular weight of 311.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane is sourced from PubChem (CID 79899966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).