2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile

C13H11ClN2O4 — CID 67899641

IUPAC2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)C(C#N)=C(O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4/c1-7(2)12(17)10(6-15)13(18)9-4-3-8(14)5-11(9)16(19)20/h3-5,7,18H,1-2H3
InChIKeyIAUPRBGXVFWMJL-UHFFFAOYSA-N
MW294.69 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile

2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 67899641) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
PubChem CID67899641
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)C(C#N)=C(O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4/c1-7(2)12(17)10(6-15)13(18)9-4-3-8(14)5-11(9)16(19)20/h3-5,7,18H,1-2H3
InChIKeyIAUPRBGXVFWMJL-UHFFFAOYSA-N
XLogP3.27
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
CID 21286087
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
CID 54546740
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile (CID 67899641) is 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile is CC(C)C(=O)C(C#N)=C(O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is IAUPRBGXVFWMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-7(2)12(17)10(6-15)13(18)9-4-3-8(14)5-11(9)16(19)20/h3-5,7,18H,1-2H3.
What are the key properties of 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile?
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 294.69 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 67899641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).