5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine

C26H41ClN8O4 — CID 158629129

IUPAC5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.CC(C)N1CCNCC1.Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2.C7H16N2.C6H5ClN2O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11;1-7(2)9-5-3-8-4-6-9;7-4-1-2-6(9(10)11)5(8)3-4/h3-4,9-10H,5-8,14H2,1-2H3;7-8H,3-6H2,1-2H3;1-3H,8H2
InChIKeyHYYXZHNYMIMTNW-UHFFFAOYSA-N
MW565.12 g/mol
LogP3.84
Rot. Bonds5

About 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine

5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine (PubChem CID 158629129) has the molecular formula C26H41ClN8O4 and a molecular weight of 565.12 g/mol. Its IUPAC name is 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine.

Molecular Properties

Compound Name5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine
PubChem CID158629129
Molecular FormulaC26H41ClN8O4
Molecular Weight565.12 g/mol
Exact Mass564.29
IUPAC Name5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.CC(C)N1CCNCC1.Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2.C7H16N2.C6H5ClN2O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11;1-7(2)9-5-3-8-4-6-9;7-4-1-2-6(9(10)11)5(8)3-4/h3-4,9-10H,5-8,14H2,1-2H3;7-8H,3-6H2,1-2H3;1-3H,8H2
InChIKeyHYYXZHNYMIMTNW-UHFFFAOYSA-N
XLogP3.84
TPSA160.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine?
The IUPAC name of 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine (CID 158629129) is 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine.
What is the SMILES notation for 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine?
The canonical SMILES for 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.CC(C)N1CCNCC1.Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine?
The InChIKey is HYYXZHNYMIMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C7H16N2.C6H5ClN2O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11;1-7(2)9-5-3-8-4-6-9;7-4-1-2-6(9(10)11)5(8)3-4/h3-4,9-10H,5-8,14H2,1-2H3;7-8H,3-6H2,1-2H3;1-3H,8H2.
What are the key properties of 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine?
5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine has a molecular weight of 565.12 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine is sourced from PubChem (CID 158629129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).