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

C16H15N3O6 — CID 2957014

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O6/c1-23-14-9-11(19(21)22)3-4-12(14)18-16(20)17-10-2-5-13-15(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,20)
InChIKeyLWNPBOWNHDJFJO-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.02
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea (PubChem CID 2957014) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea
PubChem CID2957014
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O6/c1-23-14-9-11(19(21)22)3-4-12(14)18-16(20)17-10-2-5-13-15(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,20)
InChIKeyLWNPBOWNHDJFJO-UHFFFAOYSA-N
XLogP3.02
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
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

[4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenyl] sulfamate
CID 70696645
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
1-(1,3-Benzodioxol-5-yl)-3-(2-ethoxyphenyl)urea
CID 970394
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-nitrophenyl)urea
CID 2207291
N-(2-hydroxy 4-nitrophenyl) N'-(2-phenoxyphenyl)urea
CID 9950992
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-(2-Fluorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 310495
N-(3,4-dimethoxyphenyl)-N'-(4-methoxy-2-nitrophenyl)urea
CID 2955811
1-(2-Methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2955031
N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2957460

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea (CID 2957014) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea?
The InChIKey is LWNPBOWNHDJFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-23-14-9-11(19(21)22)3-4-12(14)18-16(20)17-10-2-5-13-15(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea has a molecular weight of 345.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxy-4-nitrophenyl)urea is sourced from PubChem (CID 2957014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).