2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile

C19H12Cl2N2O2 — CID 142776835

IUPAC2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2ccc(CC#N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C19H12Cl2N2O2/c1-11(24)23-16-10-14(20)6-7-15(16)17(19(23)25)18(21)13-4-2-12(3-5-13)8-9-22/h2-7,10H,8H2,1H3/b18-17+
InChIKeyAKEDEOLAJKORRA-ISLYRVAYSA-N
MW371.22 g/mol
LogP4.41
Rot. Bonds2

About 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile

2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile (PubChem CID 142776835) has the molecular formula C19H12Cl2N2O2 and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile
PubChem CID142776835
Molecular FormulaC19H12Cl2N2O2
Molecular Weight371.22 g/mol
Exact Mass370.03
IUPAC Name2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2ccc(CC#N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C19H12Cl2N2O2/c1-11(24)23-16-10-14(20)6-7-15(16)17(19(23)25)18(21)13-4-2-12(3-5-13)8-9-22/h2-7,10H,8H2,1H3/b18-17+
InChIKeyAKEDEOLAJKORRA-ISLYRVAYSA-N
XLogP4.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one
CID 69061888
1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one
CID 69064785
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
CID 68845555
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
ethyl 1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-6-carboxylate
CID 68529175
N-(5-chloro-2-hydroxyphenyl)-4-(cyanomethyl)benzamide
CID 82179465
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
CID 59846818
2-(6-acetylnaphthalen-2-yl)acetonitrile
CID 13404143
4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 110448339
(3E)-1-acetyl-6-fluoro-3-[(4-iodophenyl)-methoxymethylidene]indol-2-one
CID 68676430

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile (CID 142776835) is 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile is CC(=O)N1C(=O)/C(=C(/Cl)c2ccc(CC#N)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile?
The InChIKey is AKEDEOLAJKORRA-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O2/c1-11(24)23-16-10-14(20)6-7-15(16)17(19(23)25)18(21)13-4-2-12(3-5-13)8-9-22/h2-7,10H,8H2,1H3/b18-17+.
What are the key properties of 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile?
2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile has a molecular weight of 371.22 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile is sourced from PubChem (CID 142776835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).