(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C11H17NO — CID 98102644

IUPAC(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N
InChIInChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3/b7-6-/t8-,11-/m1/s1
InChIKeyWBNRGDQZHBTRKB-RUMSFHRZSA-N
MW179.26 g/mol
LogP1.85
Rot. Bonds

About (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98102644) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98102644
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N
InChIInChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3/b7-6-/t8-,11-/m1/s1
InChIKeyWBNRGDQZHBTRKB-RUMSFHRZSA-N
XLogP1.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98102644) is (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N.
What is the InChIKey of (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WBNRGDQZHBTRKB-RUMSFHRZSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h6,8H,4-5,12H2,1-3H3/b7-6-/t8-,11-/m1/s1.
What are the key properties of (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98102644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).