2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

C18H9N3O2 — CID 4530845

IUPAC2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H
InChIKeyNYCRAOLNKZNZCO-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.80
Rot. Bonds2

About 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (PubChem CID 4530845) has the molecular formula C18H9N3O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
PubChem CID4530845
Molecular FormulaC18H9N3O2
Molecular Weight299.29 g/mol
Exact Mass299.07
IUPAC Name2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H
InChIKeyNYCRAOLNKZNZCO-UHFFFAOYSA-N
XLogP2.80
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
CID 2737762
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
1-(1-aminoethylamino)anthracene-9,10-dione
CID 150877100
1-[(2-oxo-1-phenylethenyl)amino]anthracene-9,10-dione
CID 176542149
2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
CID 139606526
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684

Frequently Asked Questions

What is the IUPAC name of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (CID 4530845) is 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The InChIKey is NYCRAOLNKZNZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H.
What are the key properties of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile has a molecular weight of 299.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 4530845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).