methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate

C11H16ClNO4 — CID 101174167

IUPACmethyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@@]1(Cl)[N+](=O)[O-])C2(C)C
InChIInChI=1S/C11H16ClNO4/c1-9(2)7-4-5-10(9,8(14)17-3)11(12,6-7)13(15)16/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1
InChIKeySTYYCLHEBHFBLE-PPKCKEKNSA-N
MW261.70 g/mol
LogP2.20
Rot. Bonds2

About methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101174167) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101174167
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Namemethyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C[C@@]1(Cl)[N+](=O)[O-])C2(C)C
InChIInChI=1S/C11H16ClNO4/c1-9(2)7-4-5-10(9,8(14)17-3)11(12,6-7)13(15)16/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1
InChIKeySTYYCLHEBHFBLE-PPKCKEKNSA-N
XLogP2.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate (CID 101174167) is methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate is COC(=O)[C@]12CC[C@H](C[C@@]1(Cl)[N+](=O)[O-])C2(C)C.
What is the InChIKey of methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is STYYCLHEBHFBLE-PPKCKEKNSA-N. The full InChI is InChI=1S/C11H16ClNO4/c1-9(2)7-4-5-10(9,8(14)17-3)11(12,6-7)13(15)16/h7H,4-6H2,1-3H3/t7-,10+,11-/m1/s1.
What are the key properties of methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 261.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-2-chloro-7,7-dimethyl-2-nitrobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101174167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).