tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate

C15H20ClN3O7 — CID 86641737

IUPACtert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
SMILESCC(C)(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCO)CCCl
InChIInChI=1S/C15H20ClN3O7/c1-15(2,3)26-14(21)11-8-10(18(22)23)9-12(19(24)25)13(11)17(5-4-16)6-7-20/h8-9,20H,4-7H2,1-3H3
InChIKeyHOCSWSULHLYSOH-UHFFFAOYSA-N
MW389.79 g/mol
LogP2.50
Rot. Bonds8

About tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate

tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate (PubChem CID 86641737) has the molecular formula C15H20ClN3O7 and a molecular weight of 389.79 g/mol. Its IUPAC name is tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
PubChem CID86641737
Molecular FormulaC15H20ClN3O7
Molecular Weight389.79 g/mol
Exact Mass389.10
IUPAC Nametert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
SMILESCC(C)(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCO)CCCl
InChIInChI=1S/C15H20ClN3O7/c1-15(2,3)26-14(21)11-8-10(18(22)23)9-12(19(24)25)13(11)17(5-4-16)6-7-20/h8-9,20H,4-7H2,1-3H3
InChIKeyHOCSWSULHLYSOH-UHFFFAOYSA-N
XLogP2.50
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate?
The IUPAC name of tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate (CID 86641737) is tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate.
What is the SMILES notation for tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate?
The canonical SMILES for tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate is CC(C)(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCO)CCCl.
What is the InChIKey of tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate?
The InChIKey is HOCSWSULHLYSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O7/c1-15(2,3)26-14(21)11-8-10(18(22)23)9-12(19(24)25)13(11)17(5-4-16)6-7-20/h8-9,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate?
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate has a molecular weight of 389.79 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate is sourced from PubChem (CID 86641737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).