[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C12H9N5O6 — CID 19298189

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESN/C(=N\OC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O6/c13-10(6-1-3-7(4-2-6)17(21)22)16-23-11(19)8-5-9(18)15-12(20)14-8/h1-5H,(H2,13,16)(H2,14,15,18,20)
InChIKeyGSEIHADGJNXMTG-UHFFFAOYSA-N
MW319.23 g/mol
LogP-0.55
Rot. Bonds4

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 19298189) has the molecular formula C12H9N5O6 and a molecular weight of 319.23 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID19298189
Molecular FormulaC12H9N5O6
Molecular Weight319.23 g/mol
Exact Mass319.06
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESN/C(=N\OC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O6/c13-10(6-1-3-7(4-2-6)17(21)22)16-23-11(19)8-5-9(18)15-12(20)14-8/h1-5H,(H2,13,16)(H2,14,15,18,20)
InChIKeyGSEIHADGJNXMTG-UHFFFAOYSA-N
XLogP-0.55
TPSA173.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
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] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 19298016
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19294229
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 19298189) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate is N/C(=N\OC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is GSEIHADGJNXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O6/c13-10(6-1-3-7(4-2-6)17(21)22)16-23-11(19)8-5-9(18)15-12(20)14-8/h1-5H,(H2,13,16)(H2,14,15,18,20).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 319.23 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 19298189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).