methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate

C9H12N4O3 — CID 2741961

IUPACmethyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=NNC(N)=O)cn1C
InChIInChI=1S/C9H12N4O3/c1-13-5-6(4-11-12-9(10)15)3-7(13)8(14)16-2/h3-5H,1-2H3,(H3,10,12,15)
InChIKeyVBENUCQVJOQNIZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.19
Rot. Bonds3

About methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate

methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate (PubChem CID 2741961) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate
PubChem CID2741961
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Namemethyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=NNC(N)=O)cn1C
InChIInChI=1S/C9H12N4O3/c1-13-5-6(4-11-12-9(10)15)3-7(13)8(14)16-2/h3-5H,1-2H3,(H3,10,12,15)
InChIKeyVBENUCQVJOQNIZ-UHFFFAOYSA-N
XLogP-0.19
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-4-[(pyridine-3-carbonylhydrazinylidene)methyl]pyrrole-2-carboxylate
CID 2741940
methyl 4-[(Z)-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 18389087
methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 98104491
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
CID 170873385
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 136727835
[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]urea
CID 9017274
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
[(E)-benzylideneamino]urea
CID 6861419
[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
CID 168532968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate (CID 2741961) is methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C=NNC(N)=O)cn1C.
What is the InChIKey of methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is VBENUCQVJOQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-13-5-6(4-11-12-9(10)15)3-7(13)8(14)16-2/h3-5H,1-2H3,(H3,10,12,15).
What are the key properties of methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 224.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2741961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).