(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile

C11H9ClN2O — CID 134988554

IUPAC(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\N)c1cccc(Cl)c1
InChIInChI=1S/C11H9ClN2O/c1-7(15)10(6-13)11(14)8-3-2-4-9(12)5-8/h2-5H,14H2,1H3/b11-10-
InChIKeyRETPHDRJFQODKY-KHPPLWFESA-N
MW220.66 g/mol
LogP2.12
Rot. Bonds2

About (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile

(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile (PubChem CID 134988554) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
PubChem CID134988554
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\N)c1cccc(Cl)c1
InChIInChI=1S/C11H9ClN2O/c1-7(15)10(6-13)11(14)8-3-2-4-9(12)5-8/h2-5H,14H2,1H3/b11-10-
InChIKeyRETPHDRJFQODKY-KHPPLWFESA-N
XLogP2.12
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3-(3-chlorophenyl)-2-methylprop-2-enenitrile
CID 76922289
methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
(1Z)-1-(3-chlorophenyl)-1-hydroxyiminopropan-2-one
CID 131741133
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 22302089
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile (CID 134988554) is (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(\N)c1cccc(Cl)c1.
What is the InChIKey of (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile?
The InChIKey is RETPHDRJFQODKY-KHPPLWFESA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-7(15)10(6-13)11(14)8-3-2-4-9(12)5-8/h2-5H,14H2,1H3/b11-10-.
What are the key properties of (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile?
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile has a molecular weight of 220.66 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 134988554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).