[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate

C16H15N3O5 — CID 5348213

IUPAC[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate
SMILESCOc1ccc(C/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-23-14-7-5-11(6-8-14)9-15(17)18-24-16(20)12-3-2-4-13(10-12)19(21)22/h2-8,10H,9H2,1H3,(H2,17,18)
InChIKeyCFCACPFQQNBFKU-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.28
Rot. Bonds6

About [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate

[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate (PubChem CID 5348213) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate
PubChem CID5348213
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate
SMILESCOc1ccc(C/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-23-14-7-5-11(6-8-14)9-15(17)18-24-16(20)12-3-2-4-13(10-12)19(21)22/h2-8,10H,9H2,1H3,(H2,17,18)
InChIKeyCFCACPFQQNBFKU-UHFFFAOYSA-N
XLogP2.28
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': '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)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate?
The IUPAC name of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate (CID 5348213) is [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate is COc1ccc(C/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate?
The InChIKey is CFCACPFQQNBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-7-5-11(6-8-14)9-15(17)18-24-16(20)12-3-2-4-13(10-12)19(21)22/h2-8,10H,9H2,1H3,(H2,17,18).
What are the key properties of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate?
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 5348213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).