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

C19H13Cl2N4+ — CID 7007456

IUPAC2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H12Cl2N4/c1-9-13(5-11-3-4-12(20)6-16(11)21)17-10(2)15(8-23)19(24)25-18(17)14(9)7-22/h3-6H,1-2H3,(H2,24,25)/p+1
InChIKeyQNIQSINALPYRJK-UHFFFAOYSA-O
MW368.25 g/mol
LogP4.42
Rot. Bonds1

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

2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 7007456) has the molecular formula C19H13Cl2N4+ and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID7007456
Molecular FormulaC19H13Cl2N4+
Molecular Weight368.25 g/mol
Exact Mass367.05
IUPAC Name2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H12Cl2N4/c1-9-13(5-11-3-4-12(20)6-16(11)21)17-10(2)15(8-23)19(24)25-18(17)14(9)7-22/h3-6H,1-2H3,(H2,24,25)/p+1
InChIKeyQNIQSINALPYRJK-UHFFFAOYSA-O
XLogP4.42
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,6-dimethyl-5-[(5-methylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6936787
2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 4122061
2-amino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6982309
methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
CID 6969713
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6961303
2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6959063
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3899909
2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6996872
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2018822
(5Z)-2-amino-4,6-dimethyl-5-[(2-methylphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 919864
(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5439598
(5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 11838825

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 7007456) is 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is CC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is QNIQSINALPYRJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12Cl2N4/c1-9-13(5-11-3-4-12(20)6-16(11)21)17-10(2)15(8-23)19(24)25-18(17)14(9)7-22/h3-6H,1-2H3,(H2,24,25)/p+1.
What are the key properties of 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 368.25 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,4-dichlorophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 7007456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).