2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

C21H18N5O4+ — CID 6982309

IUPAC2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCOc1cc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H17N5O4/c1-10-13(5-12-6-17(29-3)18(30-4)7-16(12)26(27)28)19-11(2)15(9-23)21(24)25-20(19)14(10)8-22/h5-7H,1-4H3,(H2,24,25)/p+1
InChIKeyBGPDOACMIROVLS-UHFFFAOYSA-O
MW404.41 g/mol
LogP3.04
Rot. Bonds4

About 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 6982309) has the molecular formula C21H18N5O4+ and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID6982309
Molecular FormulaC21H18N5O4+
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCOc1cc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H17N5O4/c1-10-13(5-12-6-17(29-3)18(30-4)7-16(12)26(27)28)19-11(2)15(9-23)21(24)25-20(19)14(10)8-22/h5-7H,1-4H3,(H2,24,25)/p+1
InChIKeyBGPDOACMIROVLS-UHFFFAOYSA-O
XLogP3.04
TPSA149.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 6982309) is 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is COc1cc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is BGPDOACMIROVLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N5O4/c1-10-13(5-12-6-17(29-3)18(30-4)7-16(12)26(27)28)19-11(2)15(9-23)21(24)25-20(19)14(10)8-22/h5-7H,1-4H3,(H2,24,25)/p+1.
What are the key properties of 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 404.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 6982309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).