methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate

C10H13N7O3 — CID 11849958

IUPACmethyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate
SMILESCOC(=O)C(N/C(C#N)=C(\N)C#N)/C(C)=N\NC(N)=O
InChIInChI=1S/C10H13N7O3/c1-5(16-17-10(14)19)8(9(18)20-2)15-7(4-12)6(13)3-11/h8,15H,13H2,1-2H3,(H3,14,17,19)/b7-6-,16-5-
InChIKeyYWXBXVLCGQFEMU-SCPOOEJGSA-N
MW279.26 g/mol
LogP-1.62
Rot. Bonds5

About methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate

methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate (PubChem CID 11849958) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate.

Molecular Properties

Compound Namemethyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate
PubChem CID11849958
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Namemethyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate
SMILESCOC(=O)C(N/C(C#N)=C(\N)C#N)/C(C)=N\NC(N)=O
InChIInChI=1S/C10H13N7O3/c1-5(16-17-10(14)19)8(9(18)20-2)15-7(4-12)6(13)3-11/h8,15H,13H2,1-2H3,(H3,14,17,19)/b7-6-,16-5-
InChIKeyYWXBXVLCGQFEMU-SCPOOEJGSA-N
XLogP-1.62
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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 methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate?
The IUPAC name of methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate (CID 11849958) is methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate.
What is the SMILES notation for methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate?
The canonical SMILES for methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate is COC(=O)C(N/C(C#N)=C(\N)C#N)/C(C)=N\NC(N)=O.
What is the InChIKey of methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate?
The InChIKey is YWXBXVLCGQFEMU-SCPOOEJGSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-5(16-17-10(14)19)8(9(18)20-2)15-7(4-12)6(13)3-11/h8,15H,13H2,1-2H3,(H3,14,17,19)/b7-6-,16-5-.
What are the key properties of methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate?
methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate has a molecular weight of 279.26 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate is sourced from PubChem (CID 11849958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).