2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate

C15H13ClNO4- — CID 3541202

IUPAC2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
SMILESCC(C)C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]
InChIInChI=1S/C15H14ClNO4/c1-7(2)11(15(20)21)17-12-10(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-7,11,17H,1-2H3,(H,20,21)/p-1
InChIKeyOIPYTSUOFLTABO-UHFFFAOYSA-M
MW306.72 g/mol
LogP0.88
Rot. Bonds4

About 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate

2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate (PubChem CID 3541202) has the molecular formula C15H13ClNO4- and a molecular weight of 306.72 g/mol. Its IUPAC name is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
PubChem CID3541202
Molecular FormulaC15H13ClNO4-
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
SMILESCC(C)C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]
InChIInChI=1S/C15H14ClNO4/c1-7(2)11(15(20)21)17-12-10(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-7,11,17H,1-2H3,(H,20,21)/p-1
InChIKeyOIPYTSUOFLTABO-UHFFFAOYSA-M
XLogP0.88
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 50.88
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 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate?
The IUPAC name of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate (CID 3541202) is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate is CC(C)C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-].
What is the InChIKey of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate?
The InChIKey is OIPYTSUOFLTABO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClNO4/c1-7(2)11(15(20)21)17-12-10(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-7,11,17H,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate?
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate has a molecular weight of 306.72 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 3541202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).