N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide

C12H22N4O2 — CID 11868339

IUPACN-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide
SMILESCN(N=O)[C@@H]1[C@@H]2CC[C@](C)([C@@H]1N(C)N=O)C2(C)C
InChIInChI=1S/C12H22N4O2/c1-11(2)8-6-7-12(11,3)10(16(5)14-18)9(8)15(4)13-17/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12+/m0/s1
InChIKeyDAGFXDCORKCKGU-BTQIBKBOSA-N
MW254.33 g/mol
LogP2.41
Rot. Bonds4

About N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide

N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide (PubChem CID 11868339) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide.

Molecular Properties

Compound NameN-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide
PubChem CID11868339
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide
SMILESCN(N=O)[C@@H]1[C@@H]2CC[C@](C)([C@@H]1N(C)N=O)C2(C)C
InChIInChI=1S/C12H22N4O2/c1-11(2)8-6-7-12(11,3)10(16(5)14-18)9(8)15(4)13-17/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12+/m0/s1
InChIKeyDAGFXDCORKCKGU-BTQIBKBOSA-N
XLogP2.41
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide?
The IUPAC name of N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide (CID 11868339) is N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide.
What is the SMILES notation for N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide?
The canonical SMILES for N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide is CN(N=O)[C@@H]1[C@@H]2CC[C@](C)([C@@H]1N(C)N=O)C2(C)C.
What is the InChIKey of N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide?
The InChIKey is DAGFXDCORKCKGU-BTQIBKBOSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11(2)8-6-7-12(11,3)10(16(5)14-18)9(8)15(4)13-17/h8-10H,6-7H2,1-5H3/t8-,9+,10+,12+/m0/s1.
What are the key properties of N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide?
N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide has a molecular weight of 254.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,2S,3R,4R)-1,7,7-trimethyl-3-[methyl(nitroso)amino]-2-bicyclo[2.2.1]heptanyl]nitrous amide is sourced from PubChem (CID 11868339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).