4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C30H39ClN6O8 — CID 159574028

IUPAC4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1C2CCC1CNC2.COc1cc(Cl)ccc1[N+](=O)[O-].COc1cc(N2CC3CCC(C2)N3C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4.C8H14N2O.C7H6ClNO3/c1-10(19)17-12-3-4-13(17)9-16(8-12)11-5-6-14(18(20)21)15(7-11)22-2;1-6(11)10-7-2-3-8(10)5-9-4-7;1-12-7-4-5(8)2-3-6(7)9(10)11/h5-7,12-13H,3-4,8-9H2,1-2H3;7-9H,2-5H2,1H3;2-4H,1H3
InChIKeyMIECZHZGSYUJDL-UHFFFAOYSA-N
MW647.13 g/mol
LogP4.03
Rot. Bonds5

About 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 159574028) has the molecular formula C30H39ClN6O8 and a molecular weight of 647.13 g/mol. Its IUPAC name is 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID159574028
Molecular FormulaC30H39ClN6O8
Molecular Weight647.13 g/mol
Exact Mass646.25
IUPAC Name4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1C2CCC1CNC2.COc1cc(Cl)ccc1[N+](=O)[O-].COc1cc(N2CC3CCC(C2)N3C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4.C8H14N2O.C7H6ClNO3/c1-10(19)17-12-3-4-13(17)9-16(8-12)11-5-6-14(18(20)21)15(7-11)22-2;1-6(11)10-7-2-3-8(10)5-9-4-7;1-12-7-4-5(8)2-3-6(7)9(10)11/h5-7,12-13H,3-4,8-9H2,1-2H3;7-9H,2-5H2,1H3;2-4H,1H3
InChIKeyMIECZHZGSYUJDL-UHFFFAOYSA-N
XLogP4.03
TPSA160.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Related Compounds

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1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
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1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
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1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 159574028) is 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1C2CCC1CNC2.COc1cc(Cl)ccc1[N+](=O)[O-].COc1cc(N2CC3CCC(C2)N3C(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is MIECZHZGSYUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.C8H14N2O.C7H6ClNO3/c1-10(19)17-12-3-4-13(17)9-16(8-12)11-5-6-14(18(20)21)15(7-11)22-2;1-6(11)10-7-2-3-8(10)5-9-4-7;1-12-7-4-5(8)2-3-6(7)9(10)11/h5-7,12-13H,3-4,8-9H2,1-2H3;7-9H,2-5H2,1H3;2-4H,1H3.
What are the key properties of 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 647.13 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 159574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).