[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate

C15H12N4O6 — CID 17019789

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O6/c1-9-8-11(4-7-13(9)19(23)24)15(20)25-17-14(16)10-2-5-12(6-3-10)18(21)22/h2-8H,1H3,(H2,16,17)
InChIKeyWQEYVUQJDXEFMY-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.29
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate (PubChem CID 17019789) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
PubChem CID17019789
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O6/c1-9-8-11(4-7-13(9)19(23)24)15(20)25-17-14(16)10-2-5-12(6-3-10)18(21)22/h2-8H,1H3,(H2,16,17)
InChIKeyWQEYVUQJDXEFMY-UHFFFAOYSA-N
XLogP2.29
TPSA150.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.29
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] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[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
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate (CID 17019789) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate?
The InChIKey is WQEYVUQJDXEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c1-9-8-11(4-7-13(9)19(23)24)15(20)25-17-14(16)10-2-5-12(6-3-10)18(21)22/h2-8H,1H3,(H2,16,17).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate has a molecular weight of 344.28 g/mol, XLogP of 2.29, 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] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 17019789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).