[ethyl(propyl)amino] 4-nitrobenzoate

C12H16N2O4 — CID 170345186

IUPAC[ethyl(propyl)amino] 4-nitrobenzoate
SMILESCCCN(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-3-9-13(4-2)18-12(15)10-5-7-11(8-6-10)14(16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyVIOBINAIPHEULV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.40
Rot. Bonds6

About [ethyl(propyl)amino] 4-nitrobenzoate

[ethyl(propyl)amino] 4-nitrobenzoate (PubChem CID 170345186) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [ethyl(propyl)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[ethyl(propyl)amino] 4-nitrobenzoate
PubChem CID170345186
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[ethyl(propyl)amino] 4-nitrobenzoate
SMILESCCCN(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-3-9-13(4-2)18-12(15)10-5-7-11(8-6-10)14(16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyVIOBINAIPHEULV-UHFFFAOYSA-N
XLogP2.40
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2-oxobutyl 4-nitrobenzoate
CID 121296257
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167

Frequently Asked Questions

What is the IUPAC name of [ethyl(propyl)amino] 4-nitrobenzoate?
The IUPAC name of [ethyl(propyl)amino] 4-nitrobenzoate (CID 170345186) is [ethyl(propyl)amino] 4-nitrobenzoate.
What is the SMILES notation for [ethyl(propyl)amino] 4-nitrobenzoate?
The canonical SMILES for [ethyl(propyl)amino] 4-nitrobenzoate is CCCN(CC)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [ethyl(propyl)amino] 4-nitrobenzoate?
The InChIKey is VIOBINAIPHEULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9-13(4-2)18-12(15)10-5-7-11(8-6-10)14(16)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of [ethyl(propyl)amino] 4-nitrobenzoate?
[ethyl(propyl)amino] 4-nitrobenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(propyl)amino] 4-nitrobenzoate is sourced from PubChem (CID 170345186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).