[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C15H21N3O5 — CID 4288036

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H21N3O5/c1-9(2)17(10(3)4)14(19)8-23-15(20)11-5-6-12(16)13(7-11)18(21)22/h5-7,9-10H,8,16H2,1-4H3
InChIKeyWSSSCLONTLBAKZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.98
Rot. Bonds6

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 4288036) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID4288036
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H21N3O5/c1-9(2)17(10(3)4)14(19)8-23-15(20)11-5-6-12(16)13(7-11)18(21)22/h5-7,9-10H,8,16H2,1-4H3
InChIKeyWSSSCLONTLBAKZ-UHFFFAOYSA-N
XLogP1.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 4288036) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is CC(C)N(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is WSSSCLONTLBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-9(2)17(10(3)4)14(19)8-23-15(20)11-5-6-12(16)13(7-11)18(21)22/h5-7,9-10H,8,16H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 323.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 4288036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).