[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate

C14H14N2O2 — CID 769612

IUPAC[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate
SMILESCC(=NOC(=O)c1ccccc1)c1cccn1C
InChIInChI=1S/C14H14N2O2/c1-11(13-9-6-10-16(13)2)15-18-14(17)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyDKTKBGFOEDAPRA-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.61
Rot. Bonds3

About [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate

[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate (PubChem CID 769612) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate.

Molecular Properties

Compound Name[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate
PubChem CID769612
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate
SMILESCC(=NOC(=O)c1ccccc1)c1cccn1C
InChIInChI=1S/C14H14N2O2/c1-11(13-9-6-10-16(13)2)15-18-14(17)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyDKTKBGFOEDAPRA-UHFFFAOYSA-N
XLogP2.61
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate?
The IUPAC name of [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate (CID 769612) is [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate.
What is the SMILES notation for [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate?
The canonical SMILES for [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate is CC(=NOC(=O)c1ccccc1)c1cccn1C.
What is the InChIKey of [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate?
The InChIKey is DKTKBGFOEDAPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11(13-9-6-10-16(13)2)15-18-14(17)12-7-4-3-5-8-12/h3-10H,1-2H3.
What are the key properties of [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate?
[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate has a molecular weight of 242.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate is sourced from PubChem (CID 769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).