4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride

C12H15Cl2N3O3 — CID 86643841

IUPAC4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H14ClN3O3.ClH/c1-14-4-6-15(7-5-14)9-2-3-10(12(13)17)11(8-9)16(18)19;/h2-3,8H,4-7H2,1H3;1H
InChIKeyOCXMUAJDNAVAEH-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.15
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride

4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride (PubChem CID 86643841) has the molecular formula C12H15Cl2N3O3 and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
PubChem CID86643841
Molecular FormulaC12H15Cl2N3O3
Molecular Weight320.18 g/mol
Exact Mass319.05
IUPAC Name4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H14ClN3O3.ClH/c1-14-4-6-15(7-5-14)9-2-3-10(12(13)17)11(8-9)16(18)19;/h2-3,8H,4-7H2,1H3;1H
InChIKeyOCXMUAJDNAVAEH-UHFFFAOYSA-N
XLogP2.15
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride (CID 86643841) is 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride is CN1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride?
The InChIKey is OCXMUAJDNAVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3.ClH/c1-14-4-6-15(7-5-14)9-2-3-10(12(13)17)11(8-9)16(18)19;/h2-3,8H,4-7H2,1H3;1H.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride?
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride has a molecular weight of 320.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride is sourced from PubChem (CID 86643841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).