(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

C23H15N5O3 — CID 1364458

IUPAC(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H15N5O3/c1-12-16(21-13(2)18(11-25)23(26)27-22(21)17(12)10-24)9-14-7-8-20(31-14)15-5-3-4-6-19(15)28(29)30/h3-9H,1-2H3,(H2,26,27)/b16-9+
InChIKeyMKMSJHZQWVAQDV-CXUHLZMHSA-N
MW409.41 g/mol
LogP4.86
Rot. Bonds3

About (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 1364458) has the molecular formula C23H15N5O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID1364458
Molecular FormulaC23H15N5O3
Molecular Weight409.41 g/mol
Exact Mass409.12
IUPAC Name(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H15N5O3/c1-12-16(21-13(2)18(11-25)23(26)27-22(21)17(12)10-24)9-14-7-8-20(31-14)15-5-3-4-6-19(15)28(29)30/h3-9H,1-2H3,(H2,26,27)/b16-9+
InChIKeyMKMSJHZQWVAQDV-CXUHLZMHSA-N
XLogP4.86
TPSA142.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.86
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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Related Compounds

2-Amino-4-(2-furyl)-6-phenylnicotinonitrile
CID 743242
2-Amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 679296
2-Amino-4-(5-methyl-2-furyl)-6-phenylnicotinonitrile
CID 3355257
2-Amino-4-(furan-2-yl)-5-methyl-6-phenylnicotinonitrile
CID 662848
2-Amino-6-(4-fluorophenyl)-4-(5-methylfuran-2-yl)pyridine-3-carbonitrile
CID 665592
(Z)-2-(5-((2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 1774431
2-Amino-6-(4-fluorophenyl)-5-methyl-4-(5-methylfuran-2-yl)pyridine-3-carbonitrile
CID 665521
2-{5-[(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-furyl}benzoic acid
CID 1006484
(5E)-2-amino-4,6-dimethyl-5-[(5-phenylfuran-2-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 46881059
4-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1207540
5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5340906
(5E)-2-amino-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5816876

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (CID 1364458) is (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is MKMSJHZQWVAQDV-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H15N5O3/c1-12-16(21-13(2)18(11-25)23(26)27-22(21)17(12)10-24)9-14-7-8-20(31-14)15-5-3-4-6-19(15)28(29)30/h3-9H,1-2H3,(H2,26,27)/b16-9+.
What are the key properties of (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 409.41 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-4,6-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 1364458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).