(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H16N4O3 — CID 115548225

IUPAC(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)12(17)9-3-2-4-10(13)11(9)16(18)19/h2-4H,5-8,13H2,1H3
InChIKeyLBCGEKPYWQXJNO-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.56
Rot. Bonds2

About (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 115548225) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID115548225
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)12(17)9-3-2-4-10(13)11(9)16(18)19/h2-4H,5-8,13H2,1H3
InChIKeyLBCGEKPYWQXJNO-UHFFFAOYSA-N
XLogP0.56
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
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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Related Compounds

(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 115548225) is (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LBCGEKPYWQXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)12(17)9-3-2-4-10(13)11(9)16(18)19/h2-4H,5-8,13H2,1H3.
What are the key properties of (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 264.28 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 115548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).