(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C14H13ClN2O3 — CID 6042728

IUPAC(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3/c1-14(2,3)13(18)10(8-16)6-9-4-5-11(15)12(7-9)17(19)20/h4-7H,1-3H3/b10-6+
InChIKeyCPBYONAMSWENHC-UXBLZVDNSA-N
MW292.72 g/mol
LogP3.77
Rot. Bonds3

About (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 6042728) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID6042728
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3/c1-14(2,3)13(18)10(8-16)6-9-4-5-11(15)12(7-9)17(19)20/h4-7H,1-3H3/b10-6+
InChIKeyCPBYONAMSWENHC-UXBLZVDNSA-N
XLogP3.77
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 6042728) is (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is CPBYONAMSWENHC-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-14(2,3)13(18)10(8-16)6-9-4-5-11(15)12(7-9)17(19)20/h4-7H,1-3H3/b10-6+.
What are the key properties of (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 292.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 6042728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).