[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate

C13H12N6O6 — CID 19298006

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
SMILESN/C(=N\OC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O6/c14-13(9-1-3-10(4-2-9)18(21)22)16-25-12(20)5-6-17-8-11(7-15-17)19(23)24/h1-4,7-8H,5-6H2,(H2,14,16)
InChIKeyMFVFZZLBFNDMNX-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.95
Rot. Bonds7

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate (PubChem CID 19298006) has the molecular formula C13H12N6O6 and a molecular weight of 348.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
PubChem CID19298006
Molecular FormulaC13H12N6O6
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
SMILESN/C(=N\OC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N6O6/c14-13(9-1-3-10(4-2-9)18(21)22)16-25-12(20)5-6-17-8-11(7-15-17)19(23)24/h1-4,7-8H,5-6H2,(H2,14,16)
InChIKeyMFVFZZLBFNDMNX-UHFFFAOYSA-N
XLogP0.95
TPSA168.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
CID 19298047
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 19582257
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
CID 60573516
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate (CID 19298006) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate is N/C(=N\OC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is MFVFZZLBFNDMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O6/c14-13(9-1-3-10(4-2-9)18(21)22)16-25-12(20)5-6-17-8-11(7-15-17)19(23)24/h1-4,7-8H,5-6H2,(H2,14,16).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 348.28 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19298006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).