(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C14H17N3O5 — CID 20544709

IUPAC(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)CC1
InChIInChI=1S/C14H17N3O5/c1-15-2-4-16(5-3-15)14(18)11-8-10(17(19)20)9-12-13(11)22-7-6-21-12/h8-9H,2-7H2,1H3
InChIKeyZMANHTSNZIEHET-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.75
Rot. Bonds2

About (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone

(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 20544709) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID20544709
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)CC1
InChIInChI=1S/C14H17N3O5/c1-15-2-4-16(5-3-15)14(18)11-8-10(17(19)20)9-12-13(11)22-7-6-21-12/h8-9H,2-7H2,1H3
InChIKeyZMANHTSNZIEHET-UHFFFAOYSA-N
XLogP0.75
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91418113
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 20544709) is (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is ZMANHTSNZIEHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-15-2-4-16(5-3-15)14(18)11-8-10(17(19)20)9-12-13(11)22-7-6-21-12/h8-9H,2-7H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 307.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 20544709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).