1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea

C15H13N3O5 — CID 90104893

IUPAC1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C15H13N3O5/c1-23-14-6-5-12(18(21)22)8-13(14)17-15(20)16-11-4-2-3-10(7-11)9-19/h2-9H,1H3,(H2,16,17,20)
InChIKeyVKCAWXVUQJEZCX-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea

1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 90104893) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID90104893
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(C=O)c1
InChIInChI=1S/C15H13N3O5/c1-23-14-6-5-12(18(21)22)8-13(14)17-15(20)16-11-4-2-3-10(7-11)9-19/h2-9H,1H3,(H2,16,17,20)
InChIKeyVKCAWXVUQJEZCX-UHFFFAOYSA-N
XLogP3.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903362
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
N-(3-acetylphenyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108515064
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907831
(2S)-2-(2-formylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7762594
1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
CID 91484411
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488

Frequently Asked Questions

What is the IUPAC name of 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea (CID 90104893) is 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(C=O)c1.
What is the InChIKey of 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is VKCAWXVUQJEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-23-14-6-5-12(18(21)22)8-13(14)17-15(20)16-11-4-2-3-10(7-11)9-19/h2-9H,1H3,(H2,16,17,20).
What are the key properties of 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea?
1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 315.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 90104893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).