4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one

C16H17NO3 — CID 170208989

IUPAC4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one
SMILESCC1=C(C)/C(=N\CC2OCCO2)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-11(2)16(18)13-6-4-3-5-12(13)15(10)17-9-14-19-7-8-20-14/h3-6,14H,7-9H2,1-2H3/b17-15+
InChIKeyKVMAPFBEVMVQMW-BMRADRMJSA-N
MW271.32 g/mol
LogP2.38
Rot. Bonds2

About 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one

4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one (PubChem CID 170208989) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one
PubChem CID170208989
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one
SMILESCC1=C(C)/C(=N\CC2OCCO2)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-11(2)16(18)13-6-4-3-5-12(13)15(10)17-9-14-19-7-8-20-14/h3-6,14H,7-9H2,1-2H3/b17-15+
InChIKeyKVMAPFBEVMVQMW-BMRADRMJSA-N
XLogP2.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one?
The IUPAC name of 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one (CID 170208989) is 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one?
The canonical SMILES for 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one is CC1=C(C)/C(=N\CC2OCCO2)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one?
The InChIKey is KVMAPFBEVMVQMW-BMRADRMJSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-11(2)16(18)13-6-4-3-5-12(13)15(10)17-9-14-19-7-8-20-14/h3-6,14H,7-9H2,1-2H3/b17-15+.
What are the key properties of 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one?
4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one is sourced from PubChem (CID 170208989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).