(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile

C22H14N4O5 — CID 12652338

IUPAC(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)c2c([nH]c1=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C22H14N4O5/c23-12-19-20(14-4-2-6-17(11-14)26(30)31)18-8-7-15(21(18)24-22(19)27)9-13-3-1-5-16(10-13)25(28)29/h1-6,9-11H,7-8H2,(H,24,27)/b15-9+
InChIKeyYQFIIMXYDUDPQP-OQLLNIDSSA-N
MW414.38 g/mol
LogP4.22
Rot. Bonds4

About (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile

(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 12652338) has the molecular formula C22H14N4O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID12652338
Molecular FormulaC22H14N4O5
Molecular Weight414.38 g/mol
Exact Mass414.10
IUPAC Name(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)c2c([nH]c1=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C22H14N4O5/c23-12-19-20(14-4-2-6-17(11-14)26(30)31)18-8-7-15(21(18)24-22(19)27)9-13-3-1-5-16(10-13)25(28)29/h1-6,9-11H,7-8H2,(H,24,27)/b15-9+
InChIKeyYQFIIMXYDUDPQP-OQLLNIDSSA-N
XLogP4.22
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
(8Z)-2-(3-nitroanilino)-4-(3-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 177408850
(2E)-2-[(3-nitrophenyl)methylidene]-4,9-dihydro-3H-carbazol-1-one
CID 6517331
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155

Frequently Asked Questions

What is the IUPAC name of (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile (CID 12652338) is (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)c2c([nH]c1=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is YQFIIMXYDUDPQP-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H14N4O5/c23-12-19-20(14-4-2-6-17(11-14)26(30)31)18-8-7-15(21(18)24-22(19)27)9-13-3-1-5-16(10-13)25(28)29/h1-6,9-11H,7-8H2,(H,24,27)/b15-9+.
What are the key properties of (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile?
(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 414.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 12652338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).