1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea

C16H17N3O6 — CID 970899

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H17N3O6/c1-23-13-7-5-11(19(21)22)9-12(13)18-16(20)17-10-4-6-14(24-2)15(8-10)25-3/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyDQPSJZHROBMDGZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.26
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea

1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 970899) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID970899
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H17N3O6/c1-23-13-7-5-11(19(21)22)9-12(13)18-16(20)17-10-4-6-14(24-2)15(8-10)25-3/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyDQPSJZHROBMDGZ-UHFFFAOYSA-N
XLogP3.26
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea (CID 970899) is 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is DQPSJZHROBMDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-23-13-7-5-11(19(21)22)9-12(13)18-16(20)17-10-4-6-14(24-2)15(8-10)25-3/h4-9H,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 347.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 970899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).