methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate

C7H10N4O5 — CID 15422151

IUPACmethyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate
SMILESCOC(=O)C(=C/[N+](=O)[O-])/C(C)=N/NC(N)=O
InChIInChI=1S/C7H10N4O5/c1-4(9-10-7(8)13)5(3-11(14)15)6(12)16-2/h3H,1-2H3,(H3,8,10,13)/b5-3+,9-4+
InChIKeySPUMWRCUZRDGPP-BMVOEDMYSA-N
MW230.18 g/mol
LogP-0.64
Rot. Bonds4

About methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate

methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate (PubChem CID 15422151) has the molecular formula C7H10N4O5 and a molecular weight of 230.18 g/mol. Its IUPAC name is methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate
PubChem CID15422151
Molecular FormulaC7H10N4O5
Molecular Weight230.18 g/mol
Exact Mass230.07
IUPAC Namemethyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate
SMILESCOC(=O)C(=C/[N+](=O)[O-])/C(C)=N/NC(N)=O
InChIInChI=1S/C7H10N4O5/c1-4(9-10-7(8)13)5(3-11(14)15)6(12)16-2/h3H,1-2H3,(H3,8,10,13)/b5-3+,9-4+
InChIKeySPUMWRCUZRDGPP-BMVOEDMYSA-N
XLogP-0.64
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
(3-hydroxyiminobutan-2-ylideneamino)urea
CID 137209965
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]urea
CID 122235607
(1-aminoethylideneamino)urea
CID 85436939
methyl 4-(acetylhydrazinylidene)-2,3-dimethylpent-2-enoate
CID 72585951
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
methyl (Z)-2-carbamoyl-3-(iodoamino)prop-2-enoate
CID 163835027
(diaminomethylideneamino)urea;hydrochloride
CID 87522234
2,3-dimethyl-1,4-dinitrobuta-1,3-diene
CID 71423642

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate?
The IUPAC name of methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate (CID 15422151) is methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate.
What is the SMILES notation for methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate?
The canonical SMILES for methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate is COC(=O)C(=C/[N+](=O)[O-])/C(C)=N/NC(N)=O.
What is the InChIKey of methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate?
The InChIKey is SPUMWRCUZRDGPP-BMVOEDMYSA-N. The full InChI is InChI=1S/C7H10N4O5/c1-4(9-10-7(8)13)5(3-11(14)15)6(12)16-2/h3H,1-2H3,(H3,8,10,13)/b5-3+,9-4+.
What are the key properties of methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate?
methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate has a molecular weight of 230.18 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E)-3-(carbamoylhydrazinylidene)-2-(nitromethylidene)butanoate is sourced from PubChem (CID 15422151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).