(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone

C18H19ClN3O3+ — CID 7067203

IUPAC(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3/p+1
InChIKeyAMNSTBWPBHSZPR-UHFFFAOYSA-O
MW360.82 g/mol
LogP1.81
Rot. Bonds4

About (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone

(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone (PubChem CID 7067203) has the molecular formula C18H19ClN3O3+ and a molecular weight of 360.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
PubChem CID7067203
Molecular FormulaC18H19ClN3O3+
Molecular Weight360.82 g/mol
Exact Mass360.11
IUPAC Name(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3/p+1
InChIKeyAMNSTBWPBHSZPR-UHFFFAOYSA-O
XLogP1.81
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
CID 7922907
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone (CID 7067203) is (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone is C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone?
The InChIKey is AMNSTBWPBHSZPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3O3/c1-20-8-10-21(11-9-20)17-7-6-15(22(24)25)12-16(17)18(23)13-2-4-14(19)5-3-13/h2-7,12H,8-11H2,1H3/p+1.
What are the key properties of (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone?
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone has a molecular weight of 360.82 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 7067203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).