(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate

C14H17N3O6 — CID 118280097

IUPAC(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate
SMILESCOc1cc(C(=O)OC(=O)N2CCNCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O6/c1-9-8-15-5-6-16(9)14(19)23-13(18)10-3-4-11(17(20)21)12(7-10)22-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMLIPINXKGKNQNG-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.17
Rot. Bonds3

About (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate

(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate (PubChem CID 118280097) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate
PubChem CID118280097
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate
SMILESCOc1cc(C(=O)OC(=O)N2CCNCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O6/c1-9-8-15-5-6-16(9)14(19)23-13(18)10-3-4-11(17(20)21)12(7-10)22-2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMLIPINXKGKNQNG-UHFFFAOYSA-N
XLogP1.17
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
(5-fluoro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
CID 118541201

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate?
The IUPAC name of (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate (CID 118280097) is (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate?
The canonical SMILES for (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate is COc1cc(C(=O)OC(=O)N2CCNCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate?
The InChIKey is MLIPINXKGKNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-9-8-15-5-6-16(9)14(19)23-13(18)10-3-4-11(17(20)21)12(7-10)22-2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate?
(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118280097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).