4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde

C13H15Cl2N3O3 — CID 174992766

IUPAC4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde
SMILESCC1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2Cl)CCN1C=O
InChIInChI=1S/C13H15Cl2N3O3/c1-9-6-16(2-3-17(9)8-19)7-10-4-11(14)5-12(13(10)15)18(20)21/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDPZSEBJWANYGAX-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.56
Rot. Bonds4

About 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde

4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde (PubChem CID 174992766) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde
PubChem CID174992766
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde
SMILESCC1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2Cl)CCN1C=O
InChIInChI=1S/C13H15Cl2N3O3/c1-9-6-16(2-3-17(9)8-19)7-10-4-11(14)5-12(13(10)15)18(20)21/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDPZSEBJWANYGAX-UHFFFAOYSA-N
XLogP2.56
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 126744704
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
CID 118550155
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
CID 142669503
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90702892

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde (CID 174992766) is 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde is CC1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2Cl)CCN1C=O.
What is the InChIKey of 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde?
The InChIKey is DPZSEBJWANYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-9-6-16(2-3-17(9)8-19)7-10-4-11(14)5-12(13(10)15)18(20)21/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde?
4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde has a molecular weight of 332.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 174992766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).