1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea

C19H16IN3O3 — CID 142716771

IUPAC1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea
SMILESO=C(Nc1ccc(I)cc1)NC1([N+](=O)[O-])C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H16IN3O3/c20-16-6-8-17(9-7-16)21-18(24)22-19(23(25)26)12-10-15(11-13-19)14-4-2-1-3-5-14/h1-12H,13H2,(H2,21,22,24)
InChIKeyUFZWVJSDDUAAQJ-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea

1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea (PubChem CID 142716771) has the molecular formula C19H16IN3O3 and a molecular weight of 461.26 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea
PubChem CID142716771
Molecular FormulaC19H16IN3O3
Molecular Weight461.26 g/mol
Exact Mass461.02
IUPAC Name1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea
SMILESO=C(Nc1ccc(I)cc1)NC1([N+](=O)[O-])C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H16IN3O3/c20-16-6-8-17(9-7-16)21-18(24)22-19(23(25)26)12-10-15(11-13-19)14-4-2-1-3-5-14/h1-12H,13H2,(H2,21,22,24)
InChIKeyUFZWVJSDDUAAQJ-UHFFFAOYSA-N
XLogP4.43
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
N-hydroxy-2-phenyl-2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 174606849
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 90874970
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
1-N,2-N-bis(4-iodophenyl)benzene-1,2-dicarboxamide
CID 2852267
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
trimethoxy-(4-phenyl-1-trimethoxysilylcyclohexa-2,4-dien-1-yl)silane
CID 137350344

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea (CID 142716771) is 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea is O=C(Nc1ccc(I)cc1)NC1([N+](=O)[O-])C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea?
The InChIKey is UFZWVJSDDUAAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O3/c20-16-6-8-17(9-7-16)21-18(24)22-19(23(25)26)12-10-15(11-13-19)14-4-2-1-3-5-14/h1-12H,13H2,(H2,21,22,24).
What are the key properties of 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea?
1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea has a molecular weight of 461.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142716771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).