[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate

C14H18N2O5 — CID 164669889

IUPAC[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C[N+](=O)[O-])=NOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18N2O5/c1-14(2,3)13(17)21-15-12(9-16(18)19)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyOQSMFBOLVFVIPM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.27
Rot. Bonds5

About [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate

[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate (PubChem CID 164669889) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate
PubChem CID164669889
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C[N+](=O)[O-])=NOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18N2O5/c1-14(2,3)13(17)21-15-12(9-16(18)19)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyOQSMFBOLVFVIPM-UHFFFAOYSA-N
XLogP2.27
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate
CID 7244988
[(E)-1-(3-methoxyphenyl)ethylideneamino] 2,2-dimethylpropanoate
CID 138968016
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
CID 102440764
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
CID 146168276
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
N-[1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 5093411
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 6268412
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838

Frequently Asked Questions

What is the IUPAC name of [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate (CID 164669889) is [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate is COc1ccc(C(C[N+](=O)[O-])=NOC(=O)C(C)(C)C)cc1.
What is the InChIKey of [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is OQSMFBOLVFVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)13(17)21-15-12(9-16(18)19)10-5-7-11(20-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate?
[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 294.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 164669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).