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

C14H12IN3O4 — CID 108869061

IUPAC1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1I
InChIInChI=1S/C14H12IN3O4/c1-22-13-7-6-9(18(20)21)8-12(13)17-14(19)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,19)
InChIKeyPBNTZCYPARKXHW-UHFFFAOYSA-N
MW413.17 g/mol
LogP3.85
Rot. Bonds4

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

1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 108869061) has the molecular formula C14H12IN3O4 and a molecular weight of 413.17 g/mol. Its IUPAC name is 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID108869061
Molecular FormulaC14H12IN3O4
Molecular Weight413.17 g/mol
Exact Mass412.99
IUPAC Name1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1I
InChIInChI=1S/C14H12IN3O4/c1-22-13-7-6-9(18(20)21)8-12(13)17-14(19)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,19)
InChIKeyPBNTZCYPARKXHW-UHFFFAOYSA-N
XLogP3.85
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.17
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903362
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
1-(3-formylphenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 90104893
1-(2-methoxy-5-nitrophenyl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
CID 91484411
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea (CID 108869061) is 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is PBNTZCYPARKXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O4/c1-22-13-7-6-9(18(20)21)8-12(13)17-14(19)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,19).
What are the key properties of 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea?
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 413.17 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 108869061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).