[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid

C13H13Cl2NO5 — CID 21432801

IUPAC[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid
SMILESCC1(C)Oc2cccc(C(NC(=O)O)C(=O)C(Cl)Cl)c2O1
InChIInChI=1S/C13H13Cl2NO5/c1-13(2)20-7-5-3-4-6(10(7)21-13)8(16-12(18)19)9(17)11(14)15/h3-5,8,11,16H,1-2H3,(H,18,19)
InChIKeyGRLLVVRQSMHZRY-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.88
Rot. Bonds4

About [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid

[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid (PubChem CID 21432801) has the molecular formula C13H13Cl2NO5 and a molecular weight of 334.16 g/mol. Its IUPAC name is [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid
PubChem CID21432801
Molecular FormulaC13H13Cl2NO5
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid
SMILESCC1(C)Oc2cccc(C(NC(=O)O)C(=O)C(Cl)Cl)c2O1
InChIInChI=1S/C13H13Cl2NO5/c1-13(2)20-7-5-3-4-6(10(7)21-13)8(16-12(18)19)9(17)11(14)15/h3-5,8,11,16H,1-2H3,(H,18,19)
InChIKeyGRLLVVRQSMHZRY-UHFFFAOYSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid?
The IUPAC name of [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid (CID 21432801) is [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid.
What is the SMILES notation for [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid?
The canonical SMILES for [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid is CC1(C)Oc2cccc(C(NC(=O)O)C(=O)C(Cl)Cl)c2O1.
What is the InChIKey of [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid?
The InChIKey is GRLLVVRQSMHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO5/c1-13(2)20-7-5-3-4-6(10(7)21-13)8(16-12(18)19)9(17)11(14)15/h3-5,8,11,16H,1-2H3,(H,18,19).
What are the key properties of [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid?
[3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid has a molecular weight of 334.16 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dichloro-1-(2,2-dimethyl-1,3-benzodioxol-4-yl)-2-oxopropyl]carbamic acid is sourced from PubChem (CID 21432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).