[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate

C16H16ClNO4 — CID 867458

IUPAC[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
SMILESCC[C@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16ClNO4/c1-3-10(8-22-9(2)19)18-14-13(17)15(20)11-6-4-5-7-12(11)16(14)21/h4-7,10,18H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyDNRGTXKLBSSHAL-SNVBAGLBSA-N
MW321.76 g/mol
LogP2.45
Rot. Bonds5

About [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate

[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate (PubChem CID 867458) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
PubChem CID867458
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
SMILESCC[C@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16ClNO4/c1-3-10(8-22-9(2)19)18-14-13(17)15(20)11-6-4-5-7-12(11)16(14)21/h4-7,10,18H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyDNRGTXKLBSSHAL-SNVBAGLBSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate?
The IUPAC name of [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate (CID 867458) is [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate.
What is the SMILES notation for [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate?
The canonical SMILES for [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate is CC[C@H](COC(C)=O)NC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate?
The InChIKey is DNRGTXKLBSSHAL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-3-10(8-22-9(2)19)18-14-13(17)15(20)11-6-4-5-7-12(11)16(14)21/h4-7,10,18H,3,8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate?
[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate has a molecular weight of 321.76 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate is sourced from PubChem (CID 867458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).