[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate

C11H13N3O4 — CID 19298176

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4/c1-2-3-10(15)18-13-11(12)8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13)
InChIKeyMKDLMIAJPRZODY-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.56
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate (PubChem CID 19298176) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
PubChem CID19298176
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4/c1-2-3-10(15)18-13-11(12)8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13)
InChIKeyMKDLMIAJPRZODY-UHFFFAOYSA-N
XLogP1.56
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
CID 19298047
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate (CID 19298176) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate is CCCC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate?
The InChIKey is MKDLMIAJPRZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-3-10(15)18-13-11(12)8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate has a molecular weight of 251.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate is sourced from PubChem (CID 19298176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).