1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea

C15H15N3O5 — CID 110446745

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
SMILESCOc1cc(NC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H15N3O5/c1-22-13-8-11(12(18(20)21)9-14(13)23-2)17-15(19)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyICIAPRUEVPRFTN-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.26
Rot. Bonds5

About 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea

1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea (PubChem CID 110446745) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
PubChem CID110446745
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
SMILESCOc1cc(NC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H15N3O5/c1-22-13-8-11(12(18(20)21)9-14(13)23-2)17-15(19)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyICIAPRUEVPRFTN-UHFFFAOYSA-N
XLogP3.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.26
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

4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
2-amino-N-[4,5-dimethoxy-2-(phenylcarbamoylamino)phenyl]acetamide
CID 39184918
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
1-(5-hydroxy-2,4-dimethoxyphenyl)-3-phenylurea
CID 22099500
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea (CID 110446745) is 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea is COc1cc(NC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea?
The InChIKey is ICIAPRUEVPRFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-13-8-11(12(18(20)21)9-14(13)23-2)17-15(19)16-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea?
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea has a molecular weight of 317.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea is sourced from PubChem (CID 110446745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).