4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate

C5H4Cl2N3O3- — CID 7004817

IUPAC4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate
SMILESNC(=O)NN=CC(Cl)=C(Cl)C(=O)[O-]
InChIInChI=1S/C5H5Cl2N3O3/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13)/p-1
InChIKeyVBMDQADZUXTSKC-UHFFFAOYSA-M
MW225.01 g/mol
LogP-0.92
Rot. Bonds3

About 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate

4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate (PubChem CID 7004817) has the molecular formula C5H4Cl2N3O3- and a molecular weight of 225.01 g/mol. Its IUPAC name is 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate.

Molecular Properties

Compound Name4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate
PubChem CID7004817
Molecular FormulaC5H4Cl2N3O3-
Molecular Weight225.01 g/mol
Exact Mass223.96
IUPAC Name4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate
SMILESNC(=O)NN=CC(Cl)=C(Cl)C(=O)[O-]
InChIInChI=1S/C5H5Cl2N3O3/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13)/p-1
InChIKeyVBMDQADZUXTSKC-UHFFFAOYSA-M
XLogP-0.92
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.01
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
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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Related Compounds

[(E)-2-chloroprop-2-enylideneamino]urea
CID 55288977
[(E)-2-oxopropylideneamino]urea
CID 13238217
(E,4Z)-2,3-dichloro-4-[(4-nitrophenyl)hydrazinylidene]but-2-enoate
CID 7164404
[(E)-2-oxobutylideneamino]urea
CID 55288593
2,3-dichloro-6-methoxy-6-oxohexa-2,4-dienoate
CID 71317692
[(E)-cyanomethylideneamino]urea
CID 14898848
[(E)-[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienylidene]amino]urea
CID 138525483
[(Z)-[(Z)-but-2-enylidene]amino]urea
CID 92532250
[[2-(carbamoylhydrazinylidene)-1-phenylethylidene]amino]urea
CID 6803115
[(Z)-(4-chloro-2,6-diiodophenyl)methylideneamino]urea
CID 154707892
[(E)-[2-[(2E)-2-(carbamoylhydrazinylidene)-1-hydroxyethyl]sulfanyl-2-hydroxyethylidene]amino]urea
CID 119098460
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769

Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate?
The IUPAC name of 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate (CID 7004817) is 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate.
What is the SMILES notation for 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate?
The canonical SMILES for 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate is NC(=O)NN=CC(Cl)=C(Cl)C(=O)[O-].
What is the InChIKey of 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate?
The InChIKey is VBMDQADZUXTSKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5Cl2N3O3/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13)/p-1.
What are the key properties of 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate?
4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate has a molecular weight of 225.01 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylhydrazinylidene)-2,3-dichlorobut-2-enoate is sourced from PubChem (CID 7004817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).