(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone

C13H17N3O4 — CID 103866731

IUPAC(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCNC[C@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-14-5-6-15(9)13(17)10-3-4-11(16(18)19)12(7-10)20-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeySOWGPDMVOSQARA-SECBINFHSA-N
MW279.30 g/mol
LogP1.04
Rot. Bonds3

About (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone

(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 103866731) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID103866731
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCNC[C@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-14-5-6-15(9)13(17)10-3-4-11(16(18)19)12(7-10)20-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeySOWGPDMVOSQARA-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'}

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Related Compounds

(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate
CID 118280097
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone (CID 103866731) is (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone is COc1cc(C(=O)N2CCNC[C@H]2C)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is SOWGPDMVOSQARA-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-14-5-6-15(9)13(17)10-3-4-11(16(18)19)12(7-10)20-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone?
(3-methoxy-4-nitrophenyl)-[(2R)-2-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 (3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 103866731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).