phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate

C13H13N3O2 — CID 123762315

IUPACphenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
SMILESCn1cccc1C=NNC(=O)Oc1ccccc1
InChIInChI=1S/C13H13N3O2/c1-16-9-5-6-11(16)10-14-15-13(17)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,15,17)
InChIKeyPBVRHNSJBKNKNG-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.15
Rot. Bonds3

About phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate

phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate (PubChem CID 123762315) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namephenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
PubChem CID123762315
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namephenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
SMILESCn1cccc1C=NNC(=O)Oc1ccccc1
InChIInChI=1S/C13H13N3O2/c1-16-9-5-6-11(16)10-14-15-13(17)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,15,17)
InChIKeyPBVRHNSJBKNKNG-UHFFFAOYSA-N
XLogP2.15
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
CID 23220001
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]propanamide
CID 45123007
1-(3-methoxyphenyl)-3-[(1-methylpyrrol-2-yl)methylideneamino]urea
CID 3088717
2-(3-methylphenoxy)-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 947703
phenyl N-(pyridin-4-ylmethylideneamino)carbamate
CID 54502700
methyl 2-[(E)-(phenoxycarbonylhydrazinylidene)methyl]benzoate
CID 134847140
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
N-[(1-methylpyrrol-2-yl)methylideneamino]pyrazine-2-carboxamide
CID 668426
N-[(1-methylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 760108
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]formamide
CID 119082829
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate?
The IUPAC name of phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate (CID 123762315) is phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate.
What is the SMILES notation for phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate?
The canonical SMILES for phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate is Cn1cccc1C=NNC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate?
The InChIKey is PBVRHNSJBKNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-16-9-5-6-11(16)10-14-15-13(17)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,15,17).
What are the key properties of phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate?
phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate has a molecular weight of 243.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 123762315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).