[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea

C13H13N3O3 — CID 118211270

IUPAC[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC(=O)NC1(c2cccc([N+](=O)[O-])c2)C=CC=CC1
InChIInChI=1S/C13H13N3O3/c14-12(17)15-13(7-2-1-3-8-13)10-5-4-6-11(9-10)16(18)19/h1-7,9H,8H2,(H3,14,15,17)
InChIKeyBIKFGHKRHBRTET-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.97
Rot. Bonds3

About [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea

[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 118211270) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID118211270
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
SMILESNC(=O)NC1(c2cccc([N+](=O)[O-])c2)C=CC=CC1
InChIInChI=1S/C13H13N3O3/c14-12(17)15-13(7-2-1-3-8-13)10-5-4-6-11(9-10)16(18)19/h1-7,9H,8H2,(H3,14,15,17)
InChIKeyBIKFGHKRHBRTET-UHFFFAOYSA-N
XLogP1.97
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
cyclopropane;3-nitroaniline
CID 175468087
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
2-(3-nitrophenyl)spiro[3.5]nonan-2-amine
CID 103194032
2-(3-nitrophenyl)spiro[3.6]decan-2-amine
CID 103194041
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
carbamic acid;nitrobenzene
CID 66874578

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea (CID 118211270) is [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea is NC(=O)NC1(c2cccc([N+](=O)[O-])c2)C=CC=CC1.
What is the InChIKey of [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is BIKFGHKRHBRTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-12(17)15-13(7-2-1-3-8-13)10-5-4-6-11(9-10)16(18)19/h1-7,9H,8H2,(H3,14,15,17).
What are the key properties of [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea?
[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 259.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 118211270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).