2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile

C17H10N4O — CID 88881399

IUPAC2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)c2cc(N)ccc2-c2ccc(N)cc21
InChIInChI=1S/C17H10N4O/c18-7-9(8-19)16-14-5-10(20)1-3-12(14)13-4-2-11(21)6-15(13)17(16)22/h1-6H,20-21H2
InChIKeyVIDQRLLTZLWVAK-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.52
Rot. Bonds

About 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile

2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile (PubChem CID 88881399) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile
PubChem CID88881399
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)c2cc(N)ccc2-c2ccc(N)cc21
InChIInChI=1S/C17H10N4O/c18-7-9(8-19)16-14-5-10(20)1-3-12(14)13-4-2-11(21)6-15(13)17(16)22/h1-6H,20-21H2
InChIKeyVIDQRLLTZLWVAK-UHFFFAOYSA-N
XLogP2.52
TPSA116.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile?
The IUPAC name of 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile (CID 88881399) is 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)c2cc(N)ccc2-c2ccc(N)cc21.
What is the InChIKey of 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile?
The InChIKey is VIDQRLLTZLWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c18-7-9(8-19)16-14-5-10(20)1-3-12(14)13-4-2-11(21)6-15(13)17(16)22/h1-6H,20-21H2.
What are the key properties of 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile?
2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile has a molecular weight of 286.29 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile is sourced from PubChem (CID 88881399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).