4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde

C18H18ClN3O3 — CID 9111963

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18ClN3O3/c1-13-2-4-15(19)11-17(13)21-8-6-20(7-9-21)16-5-3-14(12-23)10-18(16)22(24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyCGNGKWYGDWBNDO-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.70
Rot. Bonds4

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 9111963) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID9111963
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18ClN3O3/c1-13-2-4-15(19)11-17(13)21-8-6-20(7-9-21)16-5-3-14(12-23)10-18(16)22(24)25/h2-5,10-12H,6-9H2,1H3
InChIKeyCGNGKWYGDWBNDO-UHFFFAOYSA-N
XLogP3.70
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742344
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde (CID 9111963) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde is Cc1ccc(Cl)cc1N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is CGNGKWYGDWBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-13-2-4-15(19)11-17(13)21-8-6-20(7-9-21)16-5-3-14(12-23)10-18(16)22(24)25/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 359.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 9111963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).