1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine

C12H16ClN3O2 — CID 28964294

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13)8-12(11)16(17)18/h2-3,8H,4-7,9H2,1H3
InChIKeyDLTZZWOEQZQEAQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine

1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine (PubChem CID 28964294) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
PubChem CID28964294
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13)8-12(11)16(17)18/h2-3,8H,4-7,9H2,1H3
InChIKeyDLTZZWOEQZQEAQ-UHFFFAOYSA-N
XLogP2.09
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine (CID 28964294) is 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine is CN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine?
The InChIKey is DLTZZWOEQZQEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13)8-12(11)16(17)18/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine?
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine has a molecular weight of 269.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 28964294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).