[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate

C13H16N2O4 — CID 164670763

IUPAC[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C(\C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)12(16)19-14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+
InChIKeyMDPKHEUFQQLQPJ-SDNWHVSQSA-N
MW264.28 g/mol
LogP2.26
Rot. Bonds4

About [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate

[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate (PubChem CID 164670763) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate
PubChem CID164670763
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C(\C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)12(16)19-14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+
InChIKeyMDPKHEUFQQLQPJ-SDNWHVSQSA-N
XLogP2.26
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate
CID 164669889
(Z)-(2-nitro-1-phenylethylidene)hydrazine
CID 129410333
[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate
CID 88591576
[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate
CID 129364281
(Z)-N-[[(E)-hex-2-enoxy]-di(propan-2-yl)silyl]oxy-2-nitro-1-phenylethanimine
CID 177408705
2-(2,2-dimethylpropanoyloxyimino)-2-(3-hydroxyphenyl)acetic acid
CID 54113679
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
sodium;benzoic acid;nitrate
CID 157126281
[(E)-1-(3-methoxyphenyl)ethylideneamino] 2,2-dimethylpropanoate
CID 138968016
[(Z)-1-phenylhex-4-ynylideneamino] acetate
CID 177440442

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate (CID 164670763) is [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O/N=C(\C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate?
The InChIKey is MDPKHEUFQQLQPJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)12(16)19-14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+.
What are the key properties of [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate?
[(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate has a molecular weight of 264.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-nitro-1-phenylethylidene)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 164670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).