(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile

C6H7ClN2O — CID 134987901

IUPAC(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile
SMILES[2H]N([2H])/C(Cl)=C(\C#N)C(=O)CC
InChIInChI=1S/C6H7ClN2O/c1-2-5(10)4(3-8)6(7)9/h2,9H2,1H3/b6-4+/i/hD2
InChIKeyTVZJUTNIQAVABE-DHVHLAJXSA-N
MW160.60 g/mol
LogP0.90
Rot. Bonds3

About (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile

(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile (PubChem CID 134987901) has the molecular formula C6H7ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile
PubChem CID134987901
Molecular FormulaC6H7ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile
SMILES[2H]N([2H])/C(Cl)=C(\C#N)C(=O)CC
InChIInChI=1S/C6H7ClN2O/c1-2-5(10)4(3-8)6(7)9/h2,9H2,1H3/b6-4+/i/hD2
InChIKeyTVZJUTNIQAVABE-DHVHLAJXSA-N
XLogP0.90
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.90
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
CID 123291315
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
2-chloropent-1-en-3-one
CID 12710524
ethyl (E)-2-cyano-3-ethylhept-2-enoate
CID 5381376
propanoate;hydrate
CID 19032208
pentane-2,3-dione;vanadium
CID 157322907
propanoyl chloride;urea
CID 174974689

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile (CID 134987901) is (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile is [2H]N([2H])/C(Cl)=C(\C#N)C(=O)CC.
What is the InChIKey of (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile?
The InChIKey is TVZJUTNIQAVABE-DHVHLAJXSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-2-5(10)4(3-8)6(7)9/h2,9H2,1H3/b6-4+/i/hD2.
What are the key properties of (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile?
(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile has a molecular weight of 160.60 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 134987901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).