8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane

C16H21ClN2O2 — CID 63566407

IUPAC8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccc(N2CCC3(CCCC3)CC2)c(CCl)c1
InChIInChI=1S/C16H21ClN2O2/c17-12-13-11-14(19(20)21)3-4-15(13)18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2
InChIKeyYCNIXKCYDSMCKY-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.49
Rot. Bonds3

About 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane

8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane (PubChem CID 63566407) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
PubChem CID63566407
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccc(N2CCC3(CCCC3)CC2)c(CCl)c1
InChIInChI=1S/C16H21ClN2O2/c17-12-13-11-14(19(20)21)3-4-15(13)18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2
InChIKeyYCNIXKCYDSMCKY-UHFFFAOYSA-N
XLogP4.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-[2-(chloromethyl)-4-nitrophenyl]-2,3-dihydroindole
CID 28964405
8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane
CID 81151754
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020

Frequently Asked Questions

What is the IUPAC name of 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane (CID 63566407) is 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane is O=[N+]([O-])c1ccc(N2CCC3(CCCC3)CC2)c(CCl)c1.
What is the InChIKey of 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane?
The InChIKey is YCNIXKCYDSMCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-12-13-11-14(19(20)21)3-4-15(13)18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane?
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane has a molecular weight of 308.81 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 63566407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).