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

C12H18N2O — CID 40570300

IUPACN-[(E)-[(1S,5S)-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-LEMRRRDKSA-N
MW206.29 g/mol
LogP2.10
Rot. Bonds3

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

N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide (PubChem CID 40570300) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide
PubChem CID40570300
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-[(E)-[(1S,5S)-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-LEMRRRDKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The IUPAC name of N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide (CID 40570300) is N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The canonical SMILES for N-[(E)-[(1S,5S)-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,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
The InChIKey is XJUPDZASDXCRDZ-LEMRRRDKSA-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,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide?
N-[(E)-[(1S,5S)-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,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 40570300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).