[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate

C15H18ClN3O4 — CID 158320699

IUPAC[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
SMILESNC(=O)OC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C15H18ClN3O4/c16-12-7-10(19(21)22)1-2-13(12)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9H2,(H2,17,20)
InChIKeyGOUSCWUIMCENDC-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.09
Rot. Bonds3

About [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate

[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate (PubChem CID 158320699) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate.

Molecular Properties

Compound Name[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
PubChem CID158320699
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
SMILESNC(=O)OC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1
InChIInChI=1S/C15H18ClN3O4/c16-12-7-10(19(21)22)1-2-13(12)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9H2,(H2,17,20)
InChIKeyGOUSCWUIMCENDC-UHFFFAOYSA-N
XLogP3.09
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
CID 175174692
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
dipotassium;tert-butyl N-[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;2-chloro-1-fluoro-4-nitrobenzene;hydride;oxido formate
CID 163723175
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
CID 175537838
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085

Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The IUPAC name of [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate (CID 158320699) is [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate.
What is the SMILES notation for [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The canonical SMILES for [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate is NC(=O)OC1CC2(CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)C1.
What is the InChIKey of [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The InChIKey is GOUSCWUIMCENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-12-7-10(19(21)22)1-2-13(12)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9H2,(H2,17,20).
What are the key properties of [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate has a molecular weight of 339.78 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate is sourced from PubChem (CID 158320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).