(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one

C13H19NO — CID 171157804

IUPAC(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one
SMILESC=CCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C13H19NO/c1-5-6-14-8(2)11-10(15)7-9-12(11)13(9,3)4/h5,9,12,14H,1,6-7H2,2-4H3/t9-,12-/m1/s1
InChIKeyKCPGFMKOFUYKNY-BXKDBHETSA-N
MW205.30 g/mol
LogP2.28
Rot. Bonds3

About (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one

(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one (PubChem CID 171157804) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one
PubChem CID171157804
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one
SMILESC=CCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C13H19NO/c1-5-6-14-8(2)11-10(15)7-9-12(11)13(9,3)4/h5,9,12,14H,1,6-7H2,2-4H3/t9-,12-/m1/s1
InChIKeyKCPGFMKOFUYKNY-BXKDBHETSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one (CID 171157804) is (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one is C=CCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one?
The InChIKey is KCPGFMKOFUYKNY-BXKDBHETSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-6-14-8(2)11-10(15)7-9-12(11)13(9,3)4/h5,9,12,14H,1,6-7H2,2-4H3/t9-,12-/m1/s1.
What are the key properties of (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one?
(1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-dimethyl-2-[1-(prop-2-enylamino)ethylidene]bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171157804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).