[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate

C13H10N4O4 — CID 4543476

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
SMILESNC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C13H10N4O4/c14-12(9-4-6-15-7-5-9)16-21-13(18)10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,16)
InChIKeyOUAUCUADWUFTGA-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.47
Rot. Bonds4

About [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate

[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate (PubChem CID 4543476) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
PubChem CID4543476
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
SMILESNC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C13H10N4O4/c14-12(9-4-6-15-7-5-9)16-21-13(18)10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,16)
InChIKeyOUAUCUADWUFTGA-UHFFFAOYSA-N
XLogP1.47
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.47
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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Related Compounds

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
CID 2944731
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate (CID 4543476) is [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate is NC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate?
The InChIKey is OUAUCUADWUFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c14-12(9-4-6-15-7-5-9)16-21-13(18)10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,16).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate?
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate has a molecular weight of 286.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 4543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).