[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate

C20H15N3O5 — CID 6383179

IUPAC[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H15N3O5/c1-27-18-8-4-16(5-9-18)20(24)28-22-19(15-10-12-21-13-11-15)14-2-6-17(7-3-14)23(25)26/h2-13H,1H3/b22-19-
InChIKeyKRAMDWRVYBZBEI-QOCHGBHMSA-N
MW377.36 g/mol
LogP3.61
Rot. Bonds6

About [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate

[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate (PubChem CID 6383179) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate
PubChem CID6383179
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H15N3O5/c1-27-18-8-4-16(5-9-18)20(24)28-22-19(15-10-12-21-13-11-15)14-2-6-17(7-3-14)23(25)26/h2-13H,1H3/b22-19-
InChIKeyKRAMDWRVYBZBEI-QOCHGBHMSA-N
XLogP3.61
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate?
The IUPAC name of [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate (CID 6383179) is [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate.
What is the SMILES notation for [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate?
The canonical SMILES for [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate?
The InChIKey is KRAMDWRVYBZBEI-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-27-18-8-4-16(5-9-18)20(24)28-22-19(15-10-12-21-13-11-15)14-2-6-17(7-3-14)23(25)26/h2-13H,1H3/b22-19-.
What are the key properties of [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate?
[(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate has a molecular weight of 377.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-nitrophenyl)-pyridin-4-ylmethylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 6383179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).