1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea

C16H15N3O5 — CID 39972974

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c20-16(18-11-4-3-5-12(8-11)19(21)22)17-9-13-10-23-14-6-1-2-7-15(14)24-13/h1-8,13H,9-10H2,(H2,17,18,20)/t13-/m0/s1
InChIKeyBPJVOHBRUKUWLA-ZDUSSCGKSA-N
MW329.31 g/mol
LogP2.56
Rot. Bonds4

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea (PubChem CID 39972974) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
PubChem CID39972974
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c20-16(18-11-4-3-5-12(8-11)19(21)22)17-9-13-10-23-14-6-1-2-7-15(14)24-13/h1-8,13H,9-10H2,(H2,17,18,20)/t13-/m0/s1
InChIKeyBPJVOHBRUKUWLA-ZDUSSCGKSA-N
XLogP2.56
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 31683295
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2-methoxyethoxymethyl)phenyl]urea
CID 51118838
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea (CID 39972974) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea is O=C(NC[C@H]1COc2ccccc2O1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea?
The InChIKey is BPJVOHBRUKUWLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-16(18-11-4-3-5-12(8-11)19(21)22)17-9-13-10-23-14-6-1-2-7-15(14)24-13/h1-8,13H,9-10H2,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea has a molecular weight of 329.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 39972974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).