(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one

C12H21N3O — CID 87621814

IUPAC(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=C\N(C)C)/C(=N\N(C)C)C1CC1
InChIInChI=1S/C12H21N3O/c1-9(16)11(8-14(2)3)12(10-6-7-10)13-15(4)5/h8,10H,6-7H2,1-5H3/b11-8+,13-12-
InChIKeyIMWNDNURJRCAHE-UMHQQUALSA-N
MW223.32 g/mol
LogP1.35
Rot. Bonds5

About (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one

(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one (PubChem CID 87621814) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one
PubChem CID87621814
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=C\N(C)C)/C(=N\N(C)C)C1CC1
InChIInChI=1S/C12H21N3O/c1-9(16)11(8-14(2)3)12(10-6-7-10)13-15(4)5/h8,10H,6-7H2,1-5H3/b11-8+,13-12-
InChIKeyIMWNDNURJRCAHE-UMHQQUALSA-N
XLogP1.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one (CID 87621814) is (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one is CC(=O)C(=C\N(C)C)/C(=N\N(C)C)C1CC1.
What is the InChIKey of (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one?
The InChIKey is IMWNDNURJRCAHE-UMHQQUALSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(16)11(8-14(2)3)12(10-6-7-10)13-15(4)5/h8,10H,6-7H2,1-5H3/b11-8+,13-12-.
What are the key properties of (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one?
(Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-C-cyclopropyl-N-(dimethylamino)carbonimidoyl]-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 87621814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).