4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid

C12H14ClN3O3 — CID 91146078

IUPAC4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid
SMILESO=NC(Cl)c1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H14ClN3O3/c13-11(14-19)9-1-3-10(4-2-9)15-5-7-16(8-6-15)12(17)18/h1-4,11H,5-8H2,(H,17,18)
InChIKeyOIEBXXSTXKOKGW-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.49
Rot. Bonds3

About 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid

4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 91146078) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid
PubChem CID91146078
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid
SMILESO=NC(Cl)c1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H14ClN3O3/c13-11(14-19)9-1-3-10(4-2-9)15-5-7-16(8-6-15)12(17)18/h1-4,11H,5-8H2,(H,17,18)
InChIKeyOIEBXXSTXKOKGW-UHFFFAOYSA-N
XLogP2.49
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 69366548
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
CID 163789596
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
4-[4-(phenylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 155045949

Frequently Asked Questions

What is the IUPAC name of 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid (CID 91146078) is 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid is O=NC(Cl)c1ccc(N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is OIEBXXSTXKOKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-11(14-19)9-1-3-10(4-2-9)15-5-7-16(8-6-15)12(17)18/h1-4,11H,5-8H2,(H,17,18).
What are the key properties of 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid?
4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[chloro(nitroso)methyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 91146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).