methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate

C13H13N3O3 — CID 175290455

IUPACmethyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate
SMILESCOC(=O)N(N)C(=O)c1[nH]ccc1-c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)16(14)12(17)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8,15H,14H2,1H3
InChIKeyDFIVRWJFKXFATD-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.76
Rot. Bonds2

About methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate

methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate (PubChem CID 175290455) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate.

Molecular Properties

Compound Namemethyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate
PubChem CID175290455
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate
SMILESCOC(=O)N(N)C(=O)c1[nH]ccc1-c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)16(14)12(17)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8,15H,14H2,1H3
InChIKeyDFIVRWJFKXFATD-UHFFFAOYSA-N
XLogP1.76
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-amino-N-benzoylcarbamate
CID 69339963
methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate
CID 90424200
3-phenyl-1H-pyrrole-2-carbohydrazide
CID 90424323
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117223326
methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate
CID 14987955
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 79324807
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
3-phenyl-2-(3-phenyl-1H-pyrrol-2-yl)-1H-pyrrole
CID 102186152
2-hydroxy-N-methyl-N-[1-(3-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]propanamide
CID 167977973
2-methyl-3-phenyl-1H-pyrrole
CID 10419429
methyl 3-thiophen-3-yl-1H-pyrrole-2-carboxylate
CID 137333247

Frequently Asked Questions

What is the IUPAC name of methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate?
The IUPAC name of methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate (CID 175290455) is methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate.
What is the SMILES notation for methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate?
The canonical SMILES for methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate is COC(=O)N(N)C(=O)c1[nH]ccc1-c1ccccc1.
What is the InChIKey of methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate?
The InChIKey is DFIVRWJFKXFATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)16(14)12(17)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8,15H,14H2,1H3.
What are the key properties of methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate?
methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate has a molecular weight of 259.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-amino-N-(3-phenyl-1H-pyrrole-2-carbonyl)carbamate is sourced from PubChem (CID 175290455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).