2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine

C13H14ClN5 — CID 137246484

IUPAC2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5/c14-11-5-3-10(4-6-11)9-19-7-1-2-12(19)8-17-18-13(15)16/h1-8H,9H2,(H4,15,16,18)
InChIKeyPRCNAWMUXCKMTE-UHFFFAOYSA-N
MW275.74 g/mol
LogP1.80
Rot. Bonds4

About 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine

2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine (PubChem CID 137246484) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
PubChem CID137246484
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5/c14-11-5-3-10(4-6-11)9-19-7-1-2-12(19)8-17-18-13(15)16/h1-8H,9H2,(H4,15,16,18)
InChIKeyPRCNAWMUXCKMTE-UHFFFAOYSA-N
XLogP1.80
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine (CID 137246484) is 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine is NC(N)=NN=Cc1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine?
The InChIKey is PRCNAWMUXCKMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c14-11-5-3-10(4-6-11)9-19-7-1-2-12(19)8-17-18-13(15)16/h1-8H,9H2,(H4,15,16,18).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine?
2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine has a molecular weight of 275.74 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]guanidine is sourced from PubChem (CID 137246484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).