(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C13H13N3O4 — CID 21286110

IUPAC(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H13N3O4/c1-13(2,3)12(18)9(7-14)11(17)10-6-8(16(19)20)4-5-15-10/h4-6,17H,1-3H3/b11-9-
InChIKeyINNPYMCUBYTRPV-LUAWRHEFSA-N
MW275.26 g/mol
LogP2.40
Rot. Bonds3

About (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 21286110) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID21286110
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H13N3O4/c1-13(2,3)12(18)9(7-14)11(17)10-6-8(16(19)20)4-5-15-10/h4-6,17H,1-3H3/b11-9-
InChIKeyINNPYMCUBYTRPV-LUAWRHEFSA-N
XLogP2.40
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286069
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
N-(4-nitro-2-pyridinyl)-N-oxidoacetamide
CID 45116343
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
N-methyl-N-(4-nitro-2-pyridinyl)acetamide
CID 166160271
3-[(4-nitro-2-pyridinyl)oxy]benzoic acid
CID 55207487
1-[(4-nitro-2-pyridinyl)amino]butan-2-one
CID 159524521
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 21286110) is (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C(\O)c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is INNPYMCUBYTRPV-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-13(2,3)12(18)9(7-14)11(17)10-6-8(16(19)20)4-5-15-10/h4-6,17H,1-3H3/b11-9-.
What are the key properties of (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 275.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 21286110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).