N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H24N2O5 — CID 9344586

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C21H24N2O5/c1-12(2)14-6-5-7-15(13(3)4)20(14)22-21(24)16-10-18-19(28-9-8-27-18)11-17(16)23(25)26/h5-7,10-13H,8-9H2,1-4H3,(H,22,24)
InChIKeyQBWPAMIAXNAHQF-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.87
Rot. Bonds5

About N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9344586) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9344586
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C21H24N2O5/c1-12(2)14-6-5-7-15(13(3)4)20(14)22-21(24)16-10-18-19(28-9-8-27-18)11-17(16)23(25)26/h5-7,10-13H,8-9H2,1-4H3,(H,22,24)
InChIKeyQBWPAMIAXNAHQF-UHFFFAOYSA-N
XLogP4.87
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.87
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

N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 166369845
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18116893
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9344586) is N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QBWPAMIAXNAHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12(2)14-6-5-7-15(13(3)4)20(14)22-21(24)16-10-18-19(28-9-8-27-18)11-17(16)23(25)26/h5-7,10-13H,8-9H2,1-4H3,(H,22,24).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9344586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).