2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid

C12H18ClN3O4 — CID 173460377

IUPAC2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)C(=O)CCl.NNC(=O)C=CC(=O)O
InChIInChI=1S/C8H12ClNO.C4H6N2O3/c1-3-5-10(6-4-2)8(11)7-9;5-6-3(7)1-2-4(8)9/h3-4H,1-2,5-7H2;1-2H,5H2,(H,6,7)(H,8,9)
InChIKeyPWUCNXYKIKFQDI-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.04
Rot. Bonds7

About 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid

2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid (PubChem CID 173460377) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid
PubChem CID173460377
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid
SMILESC=CCN(CC=C)C(=O)CCl.NNC(=O)C=CC(=O)O
InChIInChI=1S/C8H12ClNO.C4H6N2O3/c1-3-5-10(6-4-2)8(11)7-9;5-6-3(7)1-2-4(8)9/h3-4H,1-2,5-7H2;1-2H,5H2,(H,6,7)(H,8,9)
InChIKeyPWUCNXYKIKFQDI-UHFFFAOYSA-N
XLogP0.04
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid?
The IUPAC name of 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid (CID 173460377) is 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid?
The canonical SMILES for 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid is C=CCN(CC=C)C(=O)CCl.NNC(=O)C=CC(=O)O.
What is the InChIKey of 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid?
The InChIKey is PWUCNXYKIKFQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO.C4H6N2O3/c1-3-5-10(6-4-2)8(11)7-9;5-6-3(7)1-2-4(8)9/h3-4H,1-2,5-7H2;1-2H,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid?
2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid has a molecular weight of 303.75 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(prop-2-enyl)acetamide;4-hydrazinyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 173460377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).