1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate

C12H15NO4 — CID 174633314

IUPAC1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)ON)c(CC)c1
InChIInChI=1S/C12H15NO4/c1-3-8-7-9(11(14)16-4-2)5-6-10(8)12(15)17-13/h5-7H,3-4,13H2,1-2H3
InChIKeyQIGYIOKYEFINDQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.46
Rot. Bonds4

About 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate

1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate (PubChem CID 174633314) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
PubChem CID174633314
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)ON)c(CC)c1
InChIInChI=1S/C12H15NO4/c1-3-8-7-9(11(14)16-4-2)5-6-10(8)12(15)17-13/h5-7H,3-4,13H2,1-2H3
InChIKeyQIGYIOKYEFINDQ-UHFFFAOYSA-N
XLogP1.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
triamino benzene-1,2,4-tricarboxylate
CID 158722968
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 3,4-dibutylbenzoate
CID 166060053

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate (CID 174633314) is 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)ON)c(CC)c1.
What is the InChIKey of 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate?
The InChIKey is QIGYIOKYEFINDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-8-7-9(11(14)16-4-2)5-6-10(8)12(15)17-13/h5-7H,3-4,13H2,1-2H3.
What are the key properties of 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate?
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 174633314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).