2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone

C12H15ClN4O3 — CID 60895474

IUPAC2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
SMILESO=C(CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C12H15ClN4O3/c13-9-1-2-10(11(7-9)17(19)20)15-8-12(18)16-5-3-14-4-6-16/h1-2,7,14-15H,3-6,8H2
InChIKeyGOJVDIMZHMKJBW-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.09
Rot. Bonds4

About 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone

2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone (PubChem CID 60895474) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
PubChem CID60895474
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
SMILESO=C(CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C12H15ClN4O3/c13-9-1-2-10(11(7-9)17(19)20)15-8-12(18)16-5-3-14-4-6-16/h1-2,7,14-15H,3-6,8H2
InChIKeyGOJVDIMZHMKJBW-UHFFFAOYSA-N
XLogP1.09
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzamide
CID 62495215
2-(4-chloro-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285240
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 104719942
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone (CID 60895474) is 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone is O=C(CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone?
The InChIKey is GOJVDIMZHMKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-9-1-2-10(11(7-9)17(19)20)15-8-12(18)16-5-3-14-4-6-16/h1-2,7,14-15H,3-6,8H2.
What are the key properties of 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone?
2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone has a molecular weight of 298.73 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone is sourced from PubChem (CID 60895474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).