2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C14H13BrN4O5 — CID 55875056

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)NCC1COc2ccccc2O1
InChIInChI=1S/C14H13BrN4O5/c15-10-6-18(17-14(10)19(21)22)7-13(20)16-5-9-8-23-11-3-1-2-4-12(11)24-9/h1-4,6,9H,5,7-8H2,(H,16,20)
InChIKeyUDLBPVITGITAQI-UHFFFAOYSA-N
MW397.19 g/mol
LogP1.51
Rot. Bonds5

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 55875056) has the molecular formula C14H13BrN4O5 and a molecular weight of 397.19 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID55875056
Molecular FormulaC14H13BrN4O5
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)NCC1COc2ccccc2O1
InChIInChI=1S/C14H13BrN4O5/c15-10-6-18(17-14(10)19(21)22)7-13(20)16-5-9-8-23-11-3-1-2-4-12(11)24-9/h1-4,6,9H,5,7-8H2,(H,16,20)
InChIKeyUDLBPVITGITAQI-UHFFFAOYSA-N
XLogP1.51
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 94178882
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
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]-3-(2-nitroanilino)propanamide
CID 51537803
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 2603996
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 55875056) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(Cn1cc(Br)c([N+](=O)[O-])n1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is UDLBPVITGITAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O5/c15-10-6-18(17-14(10)19(21)22)7-13(20)16-5-9-8-23-11-3-1-2-4-12(11)24-9/h1-4,6,9H,5,7-8H2,(H,16,20).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 397.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 55875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).