3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea

C11H12N4O3 — CID 116656212

IUPAC3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-3-14(2)11(16)13-9-5-4-8(7-12)6-10(9)15(17)18/h4-6H,3H2,1-2H3,(H,13,16)
InChIKeyGOQFJQPROBUXPU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.95
Rot. Bonds3

About 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea

3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea (PubChem CID 116656212) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
PubChem CID116656212
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-3-14(2)11(16)13-9-5-4-8(7-12)6-10(9)15(17)18/h4-6H,3H2,1-2H3,(H,13,16)
InChIKeyGOQFJQPROBUXPU-UHFFFAOYSA-N
XLogP1.95
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
1-ethyl-3-(2-hydroxy-5-nitrophenyl)-1-methylurea
CID 107745893
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
6-amino-N-(4-cyano-2-nitrophenyl)hexanamide
CID 78965691

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea?
The IUPAC name of 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea (CID 116656212) is 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea?
The InChIKey is GOQFJQPROBUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-3-14(2)11(16)13-9-5-4-8(7-12)6-10(9)15(17)18/h4-6H,3H2,1-2H3,(H,13,16).
What are the key properties of 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea?
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea has a molecular weight of 248.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea is sourced from PubChem (CID 116656212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).