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

C13H13N3O2 — CID 135770392

IUPACbenzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
SMILESO=C(N/N=C/c1ccc[nH]1)OCc1ccccc1
InChIInChI=1S/C13H13N3O2/c17-13(16-15-9-12-7-4-8-14-12)18-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,16,17)/b15-9+
InChIKeyOJINFHONTDUAGF-OQLLNIDSSA-N
MW243.27 g/mol
LogP2.28
Rot. Bonds4

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

benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate (PubChem CID 135770392) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
PubChem CID135770392
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namebenzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
SMILESO=C(N/N=C/c1ccc[nH]1)OCc1ccccc1
InChIInChI=1S/C13H13N3O2/c17-13(16-15-9-12-7-4-8-14-12)18-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,16,17)/b15-9+
InChIKeyOJINFHONTDUAGF-OQLLNIDSSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.28
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

methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135645780
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
2-anilino-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135641150
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136986984
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
2-(2-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 922208
benzyl 2-(1H-pyrrol-2-yl)acetate
CID 175566769
2,2-diphenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
CID 162669964

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The IUPAC name of benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate (CID 135770392) is benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate.
What is the SMILES notation for benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The canonical SMILES for benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate is O=C(N/N=C/c1ccc[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
The InChIKey is OJINFHONTDUAGF-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(16-15-9-12-7-4-8-14-12)18-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,16,17)/b15-9+.
What are the key properties of benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate?
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate has a molecular weight of 243.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate is sourced from PubChem (CID 135770392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).