4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one

C12H16N4O3 — CID 80834606

IUPAC4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-12(2)11(17)14-6-7-15(12)9-5-3-4-8(13)10(9)16(18)19/h3-5H,6-7,13H2,1-2H3,(H,14,17)
InChIKeyGTWTZJWHSWSISE-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.89
Rot. Bonds2

About 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one

4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 80834606) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID80834606
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-12(2)11(17)14-6-7-15(12)9-5-3-4-8(13)10(9)16(18)19/h3-5H,6-7,13H2,1-2H3,(H,14,17)
InChIKeyGTWTZJWHSWSISE-UHFFFAOYSA-N
XLogP0.89
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one (CID 80834606) is 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is GTWTZJWHSWSISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2)11(17)14-6-7-15(12)9-5-3-4-8(13)10(9)16(18)19/h3-5H,6-7,13H2,1-2H3,(H,14,17).
What are the key properties of 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 264.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 80834606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).