(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid

C12H13BrClN3O5 — CID 175748750

IUPAC(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])ccc(Cl)c2Br)C[C@@H]1CO
InChIInChI=1S/C12H13BrClN3O5/c13-10-8(14)1-2-9(17(21)22)11(10)15-3-4-16(12(19)20)7(5-15)6-18/h1-2,7,18H,3-6H2,(H,19,20)/t7-/m1/s1
InChIKeyADVTXJDTLRVYTF-SSDOTTSWSA-N
MW394.61 g/mol
LogP2.17
Rot. Bonds3

About (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid

(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175748750) has the molecular formula C12H13BrClN3O5 and a molecular weight of 394.61 g/mol. Its IUPAC name is (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175748750
Molecular FormulaC12H13BrClN3O5
Molecular Weight394.61 g/mol
Exact Mass392.97
IUPAC Name(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])ccc(Cl)c2Br)C[C@@H]1CO
InChIInChI=1S/C12H13BrClN3O5/c13-10-8(14)1-2-9(17(21)22)11(10)15-3-4-16(12(19)20)7(5-15)6-18/h1-2,7,18H,3-6H2,(H,19,20)/t7-/m1/s1
InChIKeyADVTXJDTLRVYTF-SSDOTTSWSA-N
XLogP2.17
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 52.17
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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Related Compounds

1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928
[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid
CID 174219943
(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 138680292
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175748750) is (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c([N+](=O)[O-])ccc(Cl)c2Br)C[C@@H]1CO.
What is the InChIKey of (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is ADVTXJDTLRVYTF-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13BrClN3O5/c13-10-8(14)1-2-9(17(21)22)11(10)15-3-4-16(12(19)20)7(5-15)6-18/h1-2,7,18H,3-6H2,(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid?
(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 394.61 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175748750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).