2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile

C16H11N3 — CID 47130083

IUPAC2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C16H11N3/c17-8-11(9-18)10-19-15-7-6-13-5-4-12-2-1-3-14(15)16(12)13/h1-3,6-7,10,19H,4-5H2
InChIKeyMJIPULAPZJANNI-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.28
Rot. Bonds2

About 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile

2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile (PubChem CID 47130083) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
PubChem CID47130083
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C16H11N3/c17-8-11(9-18)10-19-15-7-6-13-5-4-12-2-1-3-14(15)16(12)13/h1-3,6-7,10,19H,4-5H2
InChIKeyMJIPULAPZJANNI-UHFFFAOYSA-N
XLogP3.28
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile (CID 47130083) is 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2c3c(cccc13)CC2.
What is the InChIKey of 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile?
The InChIKey is MJIPULAPZJANNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3/c17-8-11(9-18)10-19-15-7-6-13-5-4-12-2-1-3-14(15)16(12)13/h1-3,6-7,10,19H,4-5H2.
What are the key properties of 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile?
2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile has a molecular weight of 245.28 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 47130083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).