N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine

C15H16Cl2N2O — CID 86754896

IUPACN-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine
SMILESON=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C15H16Cl2N2O/c16-11-3-1-8(5-12(11)17)10-6-9-2-4-14-15(10)13(18-20)7-19(9)14/h1,3,5,9-10,14-15,20H,2,4,6-7H2/t9-,10+,14+,15+/m0/s1
InChIKeyAXDGAGCMDRTNFA-UNNXFLIFSA-N
MW311.21 g/mol
LogP3.77
Rot. Bonds1

About N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine

N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine (PubChem CID 86754896) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine
PubChem CID86754896
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC NameN-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine
SMILESON=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C15H16Cl2N2O/c16-11-3-1-8(5-12(11)17)10-6-9-2-4-14-15(10)13(18-20)7-19(9)14/h1,3,5,9-10,14-15,20H,2,4,6-7H2/t9-,10+,14+,15+/m0/s1
InChIKeyAXDGAGCMDRTNFA-UNNXFLIFSA-N
XLogP3.77
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine?
The IUPAC name of N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine (CID 86754896) is N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine.
What is the SMILES notation for N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine?
The canonical SMILES for N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine is ON=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine?
The InChIKey is AXDGAGCMDRTNFA-UNNXFLIFSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c16-11-3-1-8(5-12(11)17)10-6-9-2-4-14-15(10)13(18-20)7-19(9)14/h1,3,5,9-10,14-15,20H,2,4,6-7H2/t9-,10+,14+,15+/m0/s1.
What are the key properties of N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine?
N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine has a molecular weight of 311.21 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4S,8R)-3-(3,4-dichlorophenyl)-7-azatricyclo[5.3.0.04,8]decan-5-ylidene]hydroxylamine is sourced from PubChem (CID 86754896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).