[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate

C18H12N4O6 — CID 19294222

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESN/C(=N\OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O6/c19-17(11-1-7-14(8-2-11)22(26)27)20-28-18(25)12-3-5-13(6-4-12)21-15(23)9-10-16(21)24/h1-10H,(H2,19,20)
InChIKeyWWPDVVFOZWGDAC-UHFFFAOYSA-N
MW380.32 g/mol
LogP1.50
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 19294222) has the molecular formula C18H12N4O6 and a molecular weight of 380.32 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID19294222
Molecular FormulaC18H12N4O6
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESN/C(=N\OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O6/c19-17(11-1-7-14(8-2-11)22(26)27)20-28-18(25)12-3-5-13(6-4-12)21-15(23)9-10-16(21)24/h1-10H,(H2,19,20)
InChIKeyWWPDVVFOZWGDAC-UHFFFAOYSA-N
XLogP1.50
TPSA145.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
1-[4-[(4-nitrophenyl)diazenyl]phenyl]pyrrole-2,5-dione
CID 101057085
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 19298189
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
CID 19298062
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate (CID 19294222) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate is N/C(=N\OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is WWPDVVFOZWGDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O6/c19-17(11-1-7-14(8-2-11)22(26)27)20-28-18(25)12-3-5-13(6-4-12)21-15(23)9-10-16(21)24/h1-10H,(H2,19,20).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 380.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 19294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).