[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate

C11H12N2O5 — CID 87841133

IUPAC[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
SMILESCOC/C(C)=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-8(7-17-2)12-18-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3/b12-8+
InChIKeyCPFBWTIRDVZMNU-XYOKQWHBSA-N
MW252.23 g/mol
LogP1.77
Rot. Bonds5

About [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate

[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate (PubChem CID 87841133) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
PubChem CID87841133
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
SMILESCOC/C(C)=N/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5/c1-8(7-17-2)12-18-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3/b12-8+
InChIKeyCPFBWTIRDVZMNU-XYOKQWHBSA-N
XLogP1.77
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.77
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

[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
2-oxobutyl 4-nitrobenzoate
CID 121296257
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
pentan-3-yl 4-nitrobenzoate
CID 91720901
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate
CID 2803621

Frequently Asked Questions

What is the IUPAC name of [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate?
The IUPAC name of [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate (CID 87841133) is [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate?
The canonical SMILES for [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate is COC/C(C)=N/OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate?
The InChIKey is CPFBWTIRDVZMNU-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8(7-17-2)12-18-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,7H2,1-2H3/b12-8+.
What are the key properties of [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate?
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate has a molecular weight of 252.23 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 87841133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).