5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide

C15H14N8O2 — CID 18945260

IUPAC5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide
SMILESN#Cc1cccn1-c1cc(C(=O)N=C(N)N)cc(C(=O)N=C(N)N)c1
InChIInChI=1S/C15H14N8O2/c16-7-10-2-1-3-23(10)11-5-8(12(24)21-14(17)18)4-9(6-11)13(25)22-15(19)20/h1-6H,(H4,17,18,21,24)(H4,19,20,22,25)
InChIKeyILWCSAPSAQONFI-UHFFFAOYSA-N
MW338.33 g/mol
LogP-0.82
Rot. Bonds3

About 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide

5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide (PubChem CID 18945260) has the molecular formula C15H14N8O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide
PubChem CID18945260
Molecular FormulaC15H14N8O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide
SMILESN#Cc1cccn1-c1cc(C(=O)N=C(N)N)cc(C(=O)N=C(N)N)c1
InChIInChI=1S/C15H14N8O2/c16-7-10-2-1-3-23(10)11-5-8(12(24)21-14(17)18)4-9(6-11)13(25)22-15(19)20/h1-6H,(H4,17,18,21,24)(H4,19,20,22,25)
InChIKeyILWCSAPSAQONFI-UHFFFAOYSA-N
XLogP-0.82
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide (CID 18945260) is 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide is N#Cc1cccn1-c1cc(C(=O)N=C(N)N)cc(C(=O)N=C(N)N)c1.
What is the InChIKey of 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide?
The InChIKey is ILWCSAPSAQONFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O2/c16-7-10-2-1-3-23(10)11-5-8(12(24)21-14(17)18)4-9(6-11)13(25)22-15(19)20/h1-6H,(H4,17,18,21,24)(H4,19,20,22,25).
What are the key properties of 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide?
5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide has a molecular weight of 338.33 g/mol, XLogP of -0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide is sourced from PubChem (CID 18945260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).