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

C11H13BrN2O3S — CID 74017944

IUPAC4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=NO)c2sccc2Br)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-6-18-10(8)9(13-17)7-1-4-14(5-2-7)11(15)16/h3,6-7,17H,1-2,4-5H2,(H,15,16)
InChIKeyKERXPQRKXCYFQW-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.08
Rot. Bonds2

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

4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid (PubChem CID 74017944) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
PubChem CID74017944
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=NO)c2sccc2Br)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-6-18-10(8)9(13-17)7-1-4-14(5-2-7)11(15)16/h3,6-7,17H,1-2,4-5H2,(H,15,16)
InChIKeyKERXPQRKXCYFQW-UHFFFAOYSA-N
XLogP3.08
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.08
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-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid (CID 74017944) is 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(=NO)c2sccc2Br)CC1.
What is the InChIKey of 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
The InChIKey is KERXPQRKXCYFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-3-6-18-10(8)9(13-17)7-1-4-14(5-2-7)11(15)16/h3,6-7,17H,1-2,4-5H2,(H,15,16).
What are the key properties of 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid?
4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid has a molecular weight of 333.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 74017944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).