(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile

C14H13N3O6 — CID 21286009

IUPAC(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-14(2,3)13(19)10(7-15)12(18)9-5-4-8(16(20)21)6-11(9)17(22)23/h4-6,18H,1-3H3/b12-10-
InChIKeyRVXWSIPTJBKFPY-BENRWUELSA-N
MW319.27 g/mol
LogP2.91
Rot. Bonds4

About (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 21286009) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID21286009
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-14(2,3)13(19)10(7-15)12(18)9-5-4-8(16(20)21)6-11(9)17(22)23/h4-6,18H,1-3H3/b12-10-
InChIKeyRVXWSIPTJBKFPY-BENRWUELSA-N
XLogP2.91
TPSA147.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
(2Z)-2-[hydroxy-(4-nitro-2-pyridinyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286110
(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286069
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
amino 2,4-dinitrobenzoate
CID 171789666
(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
CID 54716787
chloryl 2,4-dinitrobenzoate
CID 141207140
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
acetic acid;bis(2,4-dinitrophenol)
CID 88801874

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 21286009) is (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C(\O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is RVXWSIPTJBKFPY-BENRWUELSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-14(2,3)13(19)10(7-15)12(18)9-5-4-8(16(20)21)6-11(9)17(22)23/h4-6,18H,1-3H3/b12-10-.
What are the key properties of (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 319.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 21286009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).