N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide

C12H18N2O — CID 40570302

IUPACN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
SMILESCC(C)CC(=O)N/N=C1\C[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H18N2O/c1-8(2)6-12(15)14-13-11-7-9-4-3-5-10(9)11/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b13-11+/t9-,10-/m1/s1
InChIKeyXJUPDZASDXCRDZ-GOKIVBARSA-N
MW206.29 g/mol
LogP2.10
Rot. Bonds3

About N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide

N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide (PubChem CID 40570302) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
PubChem CID40570302
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
SMILESCC(C)CC(=O)N/N=C1\C[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H18N2O/c1-8(2)6-12(15)14-13-11-7-9-4-3-5-10(9)11/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b13-11+/t9-,10-/m1/s1
InChIKeyXJUPDZASDXCRDZ-GOKIVBARSA-N
XLogP2.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'~1~,N'~6~-Dibicyclo[3.2.0]hept-3-EN-6-ylidenhexanedihydrazide
CID 9670029
4-Prop-1-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 69193772
N,N'-bis(6-bicyclo[3.2.0]hept-3-enylideneamino)butanediamide
CID 3298786
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)decanamide
CID 3349650
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)octanamide
CID 3361607
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)cyclohexanecarboxamide
CID 3456277
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3-methylbutanamide
CID 3626824
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)heptanamide
CID 3724265
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)dodecanamide
CID 4182915
N'-(6-bicyclo[3.2.0]hept-2-enylideneamino)oxamide
CID 4183850
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)nonanamide
CID 4193660
N,N'-bis(6-bicyclo[3.2.0]hept-3-enylideneamino)hexanediamide
CID 4421725

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The IUPAC name of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide (CID 40570302) is N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The canonical SMILES for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide is CC(C)CC(=O)N/N=C1\C[C@H]2C=CC[C@@H]12.
What is the InChIKey of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The InChIKey is XJUPDZASDXCRDZ-GOKIVBARSA-N. The full InChI is InChI=1S/C12H18N2O/c1-8(2)6-12(15)14-13-11-7-9-4-3-5-10(9)11/h3-4,8-10H,5-7H2,1-2H3,(H,14,15)/b13-11+/t9-,10-/m1/s1.
What are the key properties of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide has a molecular weight of 206.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 40570302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).