1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane

C12H16N4O4 — CID 162038032

IUPAC1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O3.C3H5NO/c1-2-10-9(13)11-7-3-5-8(6-4-7)12(14)15;1-2-4-3-5/h3-6H,2H2,1H3,(H2,10,11,13);2H2,1H3
InChIKeyYWXFWLZJNCWCAJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.08
Rot. Bonds4

About 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane

1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane (PubChem CID 162038032) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane.

Molecular Properties

Compound Name1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane
PubChem CID162038032
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O3.C3H5NO/c1-2-10-9(13)11-7-3-5-8(6-4-7)12(14)15;1-2-4-3-5/h3-6H,2H2,1H3,(H2,10,11,13);2H2,1H3
InChIKeyYWXFWLZJNCWCAJ-UHFFFAOYSA-N
XLogP2.08
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane 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

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane?
The IUPAC name of 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane (CID 162038032) is 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane.
What is the SMILES notation for 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane?
The canonical SMILES for 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane is CCN=C=O.CCNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane?
The InChIKey is YWXFWLZJNCWCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3.C3H5NO/c1-2-10-9(13)11-7-3-5-8(6-4-7)12(14)15;1-2-4-3-5/h3-6H,2H2,1H3,(H2,10,11,13);2H2,1H3.
What are the key properties of 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane?
1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane has a molecular weight of 280.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane is sourced from PubChem (CID 162038032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).