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

C15H20N4O4 — CID 175174692

IUPAC[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
SMILESNC(=O)OC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C15H20N4O4/c16-10-1-2-12(13(7-10)19(21)22)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9,16H2,(H2,17,20)
InChIKeyXBZTVGJHYXTQFQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.02
Rot. Bonds3

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

[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate (PubChem CID 175174692) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate.

Molecular Properties

Compound Name[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
PubChem CID175174692
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
SMILESNC(=O)OC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C15H20N4O4/c16-10-1-2-12(13(7-10)19(21)22)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9,16H2,(H2,17,20)
InChIKeyXBZTVGJHYXTQFQ-UHFFFAOYSA-N
XLogP2.02
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
CID 158320699
3-nitro-4-thiomorpholin-4-ylaniline
CID 163212223
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221

Frequently Asked Questions

What is the IUPAC name of [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The IUPAC name of [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate (CID 175174692) is [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate.
What is the SMILES notation for [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The canonical SMILES for [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate is NC(=O)OC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
The InChIKey is XBZTVGJHYXTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c16-10-1-2-12(13(7-10)19(21)22)18-5-3-15(4-6-18)8-11(9-15)23-14(17)20/h1-2,7,11H,3-6,8-9,16H2,(H2,17,20).
What are the key properties of [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate?
[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate has a molecular weight of 320.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate is sourced from PubChem (CID 175174692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).