(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one

C16H17NO3 — CID 145478813

IUPAC(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one
SMILESCOc1cccc2c1CC(O/C(C(C)=O)=C1/C=N1)CC2
InChIInChI=1S/C16H17NO3/c1-10(18)16(14-9-17-14)20-12-7-6-11-4-3-5-15(19-2)13(11)8-12/h3-5,9,12H,6-8H2,1-2H3/b16-14-
InChIKeyBXHFNUMYKNYSIJ-PEZBUJJGSA-N
MW271.32 g/mol
LogP2.45
Rot. Bonds4

About (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one

(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one (PubChem CID 145478813) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one
PubChem CID145478813
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one
SMILESCOc1cccc2c1CC(O/C(C(C)=O)=C1/C=N1)CC2
InChIInChI=1S/C16H17NO3/c1-10(18)16(14-9-17-14)20-12-7-6-11-4-3-5-15(19-2)13(11)8-12/h3-5,9,12H,6-8H2,1-2H3/b16-14-
InChIKeyBXHFNUMYKNYSIJ-PEZBUJJGSA-N
XLogP2.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one?
The IUPAC name of (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one (CID 145478813) is (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one?
The canonical SMILES for (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one is COc1cccc2c1CC(O/C(C(C)=O)=C1/C=N1)CC2.
What is the InChIKey of (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one?
The InChIKey is BXHFNUMYKNYSIJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10(18)16(14-9-17-14)20-12-7-6-11-4-3-5-15(19-2)13(11)8-12/h3-5,9,12H,6-8H2,1-2H3/b16-14-.
What are the key properties of (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one?
(1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(azirin-2-ylidene)-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]propan-2-one is sourced from PubChem (CID 145478813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).