diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium

C8H11N4O3+ — CID 101018017

IUPACdiaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
SMILESCOC(=O)c1ccc(C(=O)[NH+]=C(N)N)[nH]1
InChIInChI=1S/C8H10N4O3/c1-15-7(14)5-3-2-4(11-5)6(13)12-8(9)10/h2-3,11H,1H3,(H4,9,10,12,13)/p+1
InChIKeyYTOYOODCNIPQSQ-UHFFFAOYSA-O
MW211.20 g/mol
LogP-2.70
Rot. Bonds2

About diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium

diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium (PubChem CID 101018017) has the molecular formula C8H11N4O3+ and a molecular weight of 211.20 g/mol. Its IUPAC name is diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium.

Molecular Properties

Compound Namediaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
PubChem CID101018017
Molecular FormulaC8H11N4O3+
Molecular Weight211.20 g/mol
Exact Mass211.08
IUPAC Namediaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
SMILESCOC(=O)c1ccc(C(=O)[NH+]=C(N)N)[nH]1
InChIInChI=1S/C8H10N4O3/c1-15-7(14)5-3-2-4(11-5)6(13)12-8(9)10/h2-3,11H,1H3,(H4,9,10,12,13)/p+1
InChIKeyYTOYOODCNIPQSQ-UHFFFAOYSA-O
XLogP-2.70
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 10526426
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(3-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 141074208
methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
CID 134994209
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium?
The IUPAC name of diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium (CID 101018017) is diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium.
What is the SMILES notation for diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium?
The canonical SMILES for diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium is COC(=O)c1ccc(C(=O)[NH+]=C(N)N)[nH]1.
What is the InChIKey of diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium?
The InChIKey is YTOYOODCNIPQSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N4O3/c1-15-7(14)5-3-2-4(11-5)6(13)12-8(9)10/h2-3,11H,1H3,(H4,9,10,12,13)/p+1.
What are the key properties of diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium?
diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium has a molecular weight of 211.20 g/mol, XLogP of -2.70, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium is sourced from PubChem (CID 101018017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).