1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea

C15H13N3O5 — CID 2207291

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c19-15(16-10-2-1-3-12(8-10)18(20)21)17-11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,16,17,19)
InChIKeyQZALBQGCDGAQSA-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.01
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea (PubChem CID 2207291) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea
PubChem CID2207291
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c19-15(16-10-2-1-3-12(8-10)18(20)21)17-11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,16,17,19)
InChIKeyQZALBQGCDGAQSA-UHFFFAOYSA-N
XLogP3.01
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.01
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

[4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenyl] sulfamate
CID 70696645
N-[4-(3-amino-5-nitrophenoxy)phenyl]acetamide
CID 2861723
N-(7-Nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 607170
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-methoxy-4-nitrophenyl)urea
CID 2957014
1-Cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 844261
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-nitrophenyl)acrylamide
CID 2176913
1-(1,3-Benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 6470323
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-methoxyphenyl)urea
CID 897852
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(4-nitrophenyl)urea
CID 2930798
1-(3,4-Dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 970899
1-(3-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 732546

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea (CID 2207291) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea?
The InChIKey is QZALBQGCDGAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c19-15(16-10-2-1-3-12(8-10)18(20)21)17-11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,16,17,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea has a molecular weight of 315.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).