(4-nitrophenyl)methylurea

C8H9N3O3 — CID 14906079

IUPAC(4-nitrophenyl)methylurea
SMILESNC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O3/c9-8(12)10-5-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H3,9,10,12)
InChIKeyJTVLKCKOMVXJQH-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.76
Rot. Bonds3

About (4-nitrophenyl)methylurea

(4-nitrophenyl)methylurea (PubChem CID 14906079) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is (4-nitrophenyl)methylurea.

Molecular Properties

Compound Name(4-nitrophenyl)methylurea
PubChem CID14906079
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name(4-nitrophenyl)methylurea
SMILESNC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O3/c9-8(12)10-5-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H3,9,10,12)
InChIKeyJTVLKCKOMVXJQH-UHFFFAOYSA-N
XLogP0.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.76
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

4-Nitrobenzylamine
CID 29147
N-methyl-1-(3-nitrophenyl)methanamine
CID 409439
4-Nitrobenzylammonium hydrochloride
CID 29146
Methyl((3-nitrophenyl)methyl)amine hydrochloride
CID 522947
(4-Nitrobenzyl)trimethylammonium chloride
CID 16211872
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
Imidazole-2-thiol, 4-(p-nitrophenyl)-
CID 4275980
1-[2-(4-Fluorophenyl)ethyl]-3-(4-nitrophenyl)urea
CID 2944578
N-[(4-nitrophenyl)methyl]aniline
CID 96956
4-Nitromethylamphetamine
CID 107258
Ethyl((3-nitrophenyl)methyl)amine hydrochloride
CID 17293882

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methylurea?
The IUPAC name of (4-nitrophenyl)methylurea (CID 14906079) is (4-nitrophenyl)methylurea.
What is the SMILES notation for (4-nitrophenyl)methylurea?
The canonical SMILES for (4-nitrophenyl)methylurea is NC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methylurea?
The InChIKey is JTVLKCKOMVXJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c9-8(12)10-5-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H3,9,10,12).
What are the key properties of (4-nitrophenyl)methylurea?
(4-nitrophenyl)methylurea has a molecular weight of 195.18 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methylurea is sourced from PubChem (CID 14906079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).