N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide

C19H18N2O6 — CID 1242167

IUPACN-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
SMILESCC(C)C(=O)c1cc2c(cc1NC(=O)c1ccc([N+](=O)[O-])cc1)OCCO2
InChIInChI=1S/C19H18N2O6/c1-11(2)18(22)14-9-16-17(27-8-7-26-16)10-15(14)20-19(23)12-3-5-13(6-4-12)21(24)25/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)
InChIKeyDLDARXVAKUMOAK-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.46
Rot. Bonds5

About N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide

N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide (PubChem CID 1242167) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
PubChem CID1242167
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC NameN-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
SMILESCC(C)C(=O)c1cc2c(cc1NC(=O)c1ccc([N+](=O)[O-])cc1)OCCO2
InChIInChI=1S/C19H18N2O6/c1-11(2)18(22)14-9-16-17(27-8-7-26-16)10-15(14)20-19(23)12-3-5-13(6-4-12)21(24)25/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)
InChIKeyDLDARXVAKUMOAK-UHFFFAOYSA-N
XLogP3.46
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1266090
4-methoxy-N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 5304575
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967
2-methyl-N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 5311859
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 168935320
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
CID 22303379
N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
CID 6058784
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 34547747

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The IUPAC name of N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide (CID 1242167) is N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The canonical SMILES for N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide is CC(C)C(=O)c1cc2c(cc1NC(=O)c1ccc([N+](=O)[O-])cc1)OCCO2.
What is the InChIKey of N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The InChIKey is DLDARXVAKUMOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11(2)18(22)14-9-16-17(27-8-7-26-16)10-15(14)20-19(23)12-3-5-13(6-4-12)21(24)25/h3-6,9-11H,7-8H2,1-2H3,(H,20,23).
What are the key properties of N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide has a molecular weight of 370.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 1242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).