2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile

C52H48N8O12 — CID 157145756

About 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile

2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile (PubChem CID 157145756) has the molecular formula C52H48N8O12 and a molecular weight of 977.00 g/mol. Its IUPAC name is 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile.

Molecular Properties

• Compound Name: 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile
• PubChem CID: 157145756
• Molecular Formula: C52H48N8O12
• Molecular Weight: 977.00 g/mol
• Exact Mass: 976.34
• IUPAC Name: 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile
• SMILES: CN(C)c1cccc(O)c1.COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2.COc1cc(C=C(C#N)C#N)cc2c1OCO2.COc1cc(C=O)cc2c1OCO2.N#CCC#N
• InChI: InChI=1S/C20H19N3O4.C12H8N2O3.C9H8O4.C8H11NO.C3H2N2/c1-23(2)12-4-5-13-15(8-12)27-20(22)14(9-21)18(13)11-6-16(24-3)19-17(7-11)25-10-26-19;1-15-10-3-8(2-9(5-13)6-14)4-11-12(10)17-7-16-11;1-11-7-2-6(4-10)3-8-9(7)13-5-12-8;1-9(2)7-4-3-5-8(10)6-7;4-2-1-3-5/h4-8,18H,10,22H2,1-3H3;2-4H,7H2,1H3;2-4H,5H2,1H3;3-6,10H,1-2H3;1H2
• InChIKey: AKRLOQQQBDZNFI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 281.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.00
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile?

The IUPAC name of 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile (CID 157145756) is 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile.

What is the SMILES notation for 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile?

The canonical SMILES for 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile is CN(C)c1cccc(O)c1.COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2.COc1cc(C=C(C#N)C#N)cc2c1OCO2.COc1cc(C=O)cc2c1OCO2.N#CCC#N.

What is the InChIKey of 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile?

The InChIKey is AKRLOQQQBDZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.C12H8N2O3.C9H8O4.C8H11NO.C3H2N2/c1-23(2)12-4-5-13-15(8-12)27-20(22)14(9-21)18(13)11-6-16(24-3)19-17(7-11)25-10-26-19;1-15-10-3-8(2-9(5-13)6-14)4-11-12(10)17-7-16-11;1-11-7-2-6(4-10)3-8-9(7)13-5-12-8;1-9(2)7-4-3-5-8(10)6-7;4-2-1-3-5/h4-8,18H,10,22H2,1-3H3;2-4H,7H2,1H3;2-4H,5H2,1H3;3-6,10H,1-2H3;1H2.

What are the key properties of 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile?

2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile has a molecular weight of 977.00 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-(dimethylamino)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile;3-(dimethylamino)phenol;7-methoxy-1,3-benzodioxole-5-carbaldehyde;2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]propanedinitrile;propanedinitrile is sourced from PubChem (CID 157145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).