(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine

C12H16ClN3O2 — CID 104975926

IUPAC(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)6-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyILQTYYPSSSIZSU-SECBINFHSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds3

About (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine

(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine (PubChem CID 104975926) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
PubChem CID104975926
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)6-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyILQTYYPSSSIZSU-SECBINFHSA-N
XLogP2.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine (CID 104975926) is (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine is C[C@@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine?
The InChIKey is ILQTYYPSSSIZSU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)6-12(10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine?
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine has a molecular weight of 269.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 104975926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).