2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine

C15H14ClN5O3 — CID 16728630

IUPAC2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5O3/c16-12-3-1-10(2-4-12)9-24-14-6-5-13(21(22)23)7-11(14)8-19-20-15(17)18/h1-8H,9H2,(H4,17,18,20)/b19-8+
InChIKeyPXMBUQVULVWSQL-UFWORHAWSA-N
MW347.76 g/mol
LogP2.43
Rot. Bonds6

About 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine

2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine (PubChem CID 16728630) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
PubChem CID16728630
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5O3/c16-12-3-1-10(2-4-12)9-24-14-6-5-13(21(22)23)7-11(14)8-19-20-15(17)18/h1-8H,9H2,(H4,17,18,20)/b19-8+
InChIKeyPXMBUQVULVWSQL-UFWORHAWSA-N
XLogP2.43
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine (CID 16728630) is 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine?
The InChIKey is PXMBUQVULVWSQL-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c16-12-3-1-10(2-4-12)9-24-14-6-5-13(21(22)23)7-11(14)8-19-20-15(17)18/h1-8H,9H2,(H4,17,18,20)/b19-8+.
What are the key properties of 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine?
2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine has a molecular weight of 347.76 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine is sourced from PubChem (CID 16728630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).