4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid

C12H15BrN2O3S — CID 74017950

IUPAC4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESCc1cc(Br)c(C(=NO)C2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C12H15BrN2O3S/c1-7-6-9(13)11(19-7)10(14-18)8-2-4-15(5-3-8)12(16)17/h6,8,18H,2-5H2,1H3,(H,16,17)
InChIKeyBWODJTVSAHVXCW-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.39
Rot. Bonds2

About 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid

4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid (PubChem CID 74017950) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
PubChem CID74017950
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESCc1cc(Br)c(C(=NO)C2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C12H15BrN2O3S/c1-7-6-9(13)11(19-7)10(14-18)8-2-4-15(5-3-8)12(16)17/h6,8,18H,2-5H2,1H3,(H,16,17)
InChIKeyBWODJTVSAHVXCW-UHFFFAOYSA-N
XLogP3.39
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid (CID 74017950) is 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid is Cc1cc(Br)c(C(=NO)C2CCN(C(=O)O)CC2)s1.
What is the InChIKey of 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The InChIKey is BWODJTVSAHVXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-7-6-9(13)11(19-7)10(14-18)8-2-4-15(5-3-8)12(16)17/h6,8,18H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(3-bromo-5-methylthiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 74017950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).