methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate

C7H9N3O2 — CID 135644237

IUPACmethyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc[nH]1
InChIInChI=1S/C7H9N3O2/c1-12-7(11)10-9-5-6-3-2-4-8-6/h2-5,8H,1H3,(H,10,11)/b9-5+
InChIKeySJBYOCSTFULMQK-WEVVVXLNSA-N
MW167.17 g/mol
LogP0.70
Rot. Bonds2

About methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate

methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate (PubChem CID 135644237) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
PubChem CID135644237
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Namemethyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc[nH]1
InChIInChI=1S/C7H9N3O2/c1-12-7(11)10-9-5-6-3-2-4-8-6/h2-5,8H,1H3,(H,10,11)/b9-5+
InChIKeySJBYOCSTFULMQK-WEVVVXLNSA-N
XLogP0.70
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
2-(4-methoxyphenyl)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 969187
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
2-(4-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 914097
3-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137054719
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
N-[(E)-1H-pyrrol-2-ylmethylideneamino]hexanamide
CID 135716593
2-(2-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 922208
1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 137156420

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate (CID 135644237) is methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate is COC(=O)N/N=C/c1ccc[nH]1.
What is the InChIKey of methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The InChIKey is SJBYOCSTFULMQK-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-12-7(11)10-9-5-6-3-2-4-8-6/h2-5,8H,1H3,(H,10,11)/b9-5+.
What are the key properties of methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate has a molecular weight of 167.17 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate is sourced from PubChem (CID 135644237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).