N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C22H26N2O5 — CID 166369845

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C22H26N2O5/c1-13(2)15-7-5-8-16(14(3)4)19(15)23-22(25)17-9-10-18-21(20(17)24(26)27)29-12-6-11-28-18/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,23,25)
InChIKeyOQLLNCZDDVFKDZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.26
Rot. Bonds5

About N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 166369845) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID166369845
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C22H26N2O5/c1-13(2)15-7-5-8-16(14(3)4)19(15)23-22(25)17-9-10-18-21(20(17)24(26)27)29-12-6-11-28-18/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,23,25)
InChIKeyOQLLNCZDDVFKDZ-UHFFFAOYSA-N
XLogP5.26
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.26
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-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054
N-[2,6-di(propan-2-yl)phenyl]-2-hydroxybenzamide
CID 121296745
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-fluorobenzamide
CID 26688276
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 166369845) is N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1[N+](=O)[O-])OCCCO2.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is OQLLNCZDDVFKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13(2)15-7-5-8-16(14(3)4)19(15)23-22(25)17-9-10-18-21(20(17)24(26)27)29-12-6-11-28-18/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,23,25).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 5.26, 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-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 166369845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).