(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone

C13H18N4O3 — CID 120571762

IUPAC(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1C
InChIInChI=1S/C13H18N4O3/c1-8-9(2)16(6-5-15-8)13(18)10-3-4-11(14)12(7-10)17(19)20/h3-4,7-9,15H,5-6,14H2,1-2H3
InChIKeyWMXBWMUOTNOVMQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.00
Rot. Bonds2

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

(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120571762) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120571762
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1C
InChIInChI=1S/C13H18N4O3/c1-8-9(2)16(6-5-15-8)13(18)10-3-4-11(14)12(7-10)17(19)20/h3-4,7-9,15H,5-6,14H2,1-2H3
InChIKeyWMXBWMUOTNOVMQ-UHFFFAOYSA-N
XLogP1.00
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.00
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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Related Compounds

(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120570541
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120571128
(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
CID 120570666
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
1-benzothiophen-5-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571458

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120571762) is (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1C.
What is the InChIKey of (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is WMXBWMUOTNOVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-9(2)16(6-5-15-8)13(18)10-3-4-11(14)12(7-10)17(19)20/h3-4,7-9,15H,5-6,14H2,1-2H3.
What are the key properties of (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120571762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).