methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate

C16H20ClN3O4 — CID 133368445

IUPACmethyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC3CCC(C2)N3C)cc1Cl
InChIInChI=1S/C16H20ClN3O4/c1-18-10-3-4-11(18)9-19(6-5-10)14-8-13(17)12(16(21)24-2)7-15(14)20(22)23/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyCDUYQXBCYSVWTL-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.71
Rot. Bonds3

About methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate

methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate (PubChem CID 133368445) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
PubChem CID133368445
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Namemethyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC3CCC(C2)N3C)cc1Cl
InChIInChI=1S/C16H20ClN3O4/c1-18-10-3-4-11(18)9-19(6-5-10)14-8-13(17)12(16(21)24-2)7-15(14)20(22)23/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyCDUYQXBCYSVWTL-UHFFFAOYSA-N
XLogP2.71
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-4-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-nitrobenzoate
CID 133388571
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate (CID 133368445) is methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCC3CCC(C2)N3C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate?
The InChIKey is CDUYQXBCYSVWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-18-10-3-4-11(18)9-19(6-5-10)14-8-13(17)12(16(21)24-2)7-15(14)20(22)23/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate?
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate has a molecular weight of 353.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate is sourced from PubChem (CID 133368445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).