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

C13H13N3O3 — CID 90424200

IUPACmethyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1[nH]ccc1-c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)16-15-12(17)11-10(7-8-14-11)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,17)(H,16,18)
InChIKeyJVJVJCAZRPPFGZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.68
Rot. Bonds2

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

methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate (PubChem CID 90424200) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate
PubChem CID90424200
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1[nH]ccc1-c1ccccc1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)16-15-12(17)11-10(7-8-14-11)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,17)(H,16,18)
InChIKeyJVJVJCAZRPPFGZ-UHFFFAOYSA-N
XLogP1.68
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate?
The IUPAC name of methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate (CID 90424200) is methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate.
What is the SMILES notation for methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate?
The canonical SMILES for methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate is COC(=O)NNC(=O)c1[nH]ccc1-c1ccccc1.
What is the InChIKey of methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate?
The InChIKey is JVJVJCAZRPPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)16-15-12(17)11-10(7-8-14-11)9-5-3-2-4-6-9/h2-8,14H,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate?
methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate has a molecular weight of 259.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-phenyl-1H-pyrrole-2-carbonyl)amino]carbamate is sourced from PubChem (CID 90424200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).