2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid

C13H16N2O6 — CID 68657505

IUPAC2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(OC(N)=O)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O6/c1-3-4-8(12(16)17)11-7(2)9(15(19)20)5-6-10(11)21-13(14)18/h5-6,8H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeySPRVOQNVVAURJZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.33
Rot. Bonds6

About 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid

2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid (PubChem CID 68657505) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid
PubChem CID68657505
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(OC(N)=O)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O6/c1-3-4-8(12(16)17)11-7(2)9(15(19)20)5-6-10(11)21-13(14)18/h5-6,8H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeySPRVOQNVVAURJZ-UHFFFAOYSA-N
XLogP2.33
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid?
The IUPAC name of 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid (CID 68657505) is 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid.
What is the SMILES notation for 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid?
The canonical SMILES for 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid is CCCC(C(=O)O)c1c(OC(N)=O)ccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid?
The InChIKey is SPRVOQNVVAURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-4-8(12(16)17)11-7(2)9(15(19)20)5-6-10(11)21-13(14)18/h5-6,8H,3-4H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid?
2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamoyloxy-2-methyl-3-nitrophenyl)pentanoic acid is sourced from PubChem (CID 68657505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).