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

C12H16ClN3O2 — CID 113335445

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
SMILESCC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)12(6-10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeySZDSJQNMBYAMTJ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds3

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

1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine (PubChem CID 113335445) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
PubChem CID113335445
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
SMILESCC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)12(6-10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeySZDSJQNMBYAMTJ-UHFFFAOYSA-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-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine (CID 113335445) is 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine is CC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine?
The InChIKey is SZDSJQNMBYAMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-9-7-15(5-4-14-9)8-10-2-3-11(13)12(6-10)16(17)18/h2-3,6,9,14H,4-5,7-8H2,1H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine?
1-[(4-chloro-3-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 1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 113335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).