N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline

C17H15N3 — CID 10890676

IUPACN-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline
SMILES[2H]N(/C=C1/C=CC=C1/C=N/n1cccc1)c1ccccc1
InChIInChI=1S/C17H15N3/c1-2-9-17(10-3-1)18-13-15-7-6-8-16(15)14-19-20-11-4-5-12-20/h1-14,18H/b15-13-,19-14+/i/hD
InChIKeyLPXBQOGAQFHZAR-JYYQWGLMSA-N
MW262.33 g/mol
LogP3.81
Rot. Bonds4

About N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline

N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline (PubChem CID 10890676) has the molecular formula C17H15N3 and a molecular weight of 262.33 g/mol. Its IUPAC name is N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline.

Molecular Properties

Compound NameN-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline
PubChem CID10890676
Molecular FormulaC17H15N3
Molecular Weight262.33 g/mol
Exact Mass262.13
IUPAC NameN-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline
SMILES[2H]N(/C=C1/C=CC=C1/C=N/n1cccc1)c1ccccc1
InChIInChI=1S/C17H15N3/c1-2-9-17(10-3-1)18-13-15-7-6-8-16(15)14-19-20-11-4-5-12-20/h1-14,18H/b15-13-,19-14+/i/hD
InChIKeyLPXBQOGAQFHZAR-JYYQWGLMSA-N
XLogP3.81
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline?
The IUPAC name of N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline (CID 10890676) is N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline.
What is the SMILES notation for N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline?
The canonical SMILES for N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline is [2H]N(/C=C1/C=CC=C1/C=N/n1cccc1)c1ccccc1.
What is the InChIKey of N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline?
The InChIKey is LPXBQOGAQFHZAR-JYYQWGLMSA-N. The full InChI is InChI=1S/C17H15N3/c1-2-9-17(10-3-1)18-13-15-7-6-8-16(15)14-19-20-11-4-5-12-20/h1-14,18H/b15-13-,19-14+/i/hD.
What are the key properties of N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline?
N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline has a molecular weight of 262.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuterio-N-[(Z)-[2-[(E)-pyrrol-1-yliminomethyl]cyclopenta-2,4-dien-1-ylidene]methyl]aniline is sourced from PubChem (CID 10890676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).