2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

C26H20N5O3+ — CID 6996872

IUPAC2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H19N5O3/c1-15-21(24-16(2)23(13-28)26(29)30-25(24)22(15)12-27)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)31(32)33/h3-11H,14H2,1-2H3,(H2,29,30)/p+1
InChIKeyUUEDHKQXPMLPBS-UHFFFAOYSA-O
MW450.48 g/mol
LogP4.60
Rot. Bonds5

About 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile

2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (PubChem CID 6996872) has the molecular formula C26H20N5O3+ and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
PubChem CID6996872
Molecular FormulaC26H20N5O3+
Molecular Weight450.48 g/mol
Exact Mass450.16
IUPAC Name2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H19N5O3/c1-15-21(24-16(2)23(13-28)26(29)30-25(24)22(15)12-27)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)31(32)33/h3-11H,14H2,1-2H3,(H2,29,30)/p+1
InChIKeyUUEDHKQXPMLPBS-UHFFFAOYSA-O
XLogP4.60
TPSA140.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6959063
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2018822
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
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21229321
2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5200881
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1355771
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1349089
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
2-amino-4,6-dimethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6961303
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The IUPAC name of 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile (CID 6996872) is 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is CC1=C(C#N)c2[nH+]c(N)c(C#N)c(C)c2C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
The InChIKey is UUEDHKQXPMLPBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19N5O3/c1-15-21(24-16(2)23(13-28)26(29)30-25(24)22(15)12-27)11-17-5-9-20(10-6-17)34-14-18-3-7-19(8-4-18)31(32)33/h3-11H,14H2,1-2H3,(H2,29,30)/p+1.
What are the key properties of 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile?
2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile has a molecular weight of 450.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile is sourced from PubChem (CID 6996872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).