4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid

C16H12ClNO5 — CID 91060853

IUPAC4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid
SMILES[C-]#[N+][C@@]1(C)C(=O)C(C(=O)CCC(=O)O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO5/c1-16(18-2)10-4-3-8(17)7-9(10)14(22)13(15(16)23)11(19)5-6-12(20)21/h3-4,7,13H,5-6H2,1H3,(H,20,21)/t13?,16-/m1/s1
InChIKeyIZXJXEPFRFYBLK-FQNRMIAFSA-N
MW333.73 g/mol
LogP2.29
Rot. Bonds4

About 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid

4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid (PubChem CID 91060853) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid
PubChem CID91060853
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid
SMILES[C-]#[N+][C@@]1(C)C(=O)C(C(=O)CCC(=O)O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO5/c1-16(18-2)10-4-3-8(17)7-9(10)14(22)13(15(16)23)11(19)5-6-12(20)21/h3-4,7,13H,5-6H2,1H3,(H,20,21)/t13?,16-/m1/s1
InChIKeyIZXJXEPFRFYBLK-FQNRMIAFSA-N
XLogP2.29
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
CID 90697285
2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91198029
4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 157204289
CID 90998076
CID 90998076
tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 90691648
3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84641670
2-(7-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetic acid
CID 84634747
(2S,3R)-7-chloro-3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
CID 170009555
2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid
CID 13468454
4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
CID 103790574
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid (CID 91060853) is 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid is [C-]#[N+][C@@]1(C)C(=O)C(C(=O)CCC(=O)O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid?
The InChIKey is IZXJXEPFRFYBLK-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-16(18-2)10-4-3-8(17)7-9(10)14(22)13(15(16)23)11(19)5-6-12(20)21/h3-4,7,13H,5-6H2,1H3,(H,20,21)/t13?,16-/m1/s1.
What are the key properties of 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid?
4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid has a molecular weight of 333.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-7-chloro-4-isocyano-4-methyl-1,3-dioxonaphthalen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 91060853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).