N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide

C11H12N2O5 — CID 108814523

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
SMILESO=C(C[N+](=O)[O-])NCC1COc2ccccc2O1
InChIInChI=1S/C11H12N2O5/c14-11(6-13(15)16)12-5-8-7-17-9-3-1-2-4-10(9)18-8/h1-4,8H,5-7H2,(H,12,14)
InChIKeyIDBFCJOIEVYICM-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.22
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide (PubChem CID 108814523) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
PubChem CID108814523
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
SMILESO=C(C[N+](=O)[O-])NCC1COc2ccccc2O1
InChIInChI=1S/C11H12N2O5/c14-11(6-13(15)16)12-5-8-7-17-9-3-1-2-4-10(9)18-8/h1-4,8H,5-7H2,(H,12,14)
InChIKeyIDBFCJOIEVYICM-UHFFFAOYSA-N
XLogP0.22
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.22
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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 16582894

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide (CID 108814523) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide is O=C(C[N+](=O)[O-])NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide?
The InChIKey is IDBFCJOIEVYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-11(6-13(15)16)12-5-8-7-17-9-3-1-2-4-10(9)18-8/h1-4,8H,5-7H2,(H,12,14).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide has a molecular weight of 252.23 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide is sourced from PubChem (CID 108814523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).