(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C13H17N3O4 — CID 81427141

IUPAC(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-5-14-9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyYMOUTRXHJJNTCA-SECBINFHSA-N
MW279.30 g/mol
LogP1.04
Rot. Bonds3

About (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 81427141) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID81427141
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-5-14-9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyYMOUTRXHJJNTCA-SECBINFHSA-N
XLogP1.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
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'}

Analyze (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 81427141) is (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is YMOUTRXHJJNTCA-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-15(6-5-14-9)13(17)10-3-4-12(20-2)11(7-10)16(18)19/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 279.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81427141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).