1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea

C16H12Cl2N4O3 — CID 11417607

IUPAC1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C#N)(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N4O3/c1-16(9-19,10-2-5-12(6-3-10)22(24)25)21-15(23)20-11-4-7-13(17)14(18)8-11/h2-8H,1H3,(H2,20,21,23)
InChIKeyQDTVWEVOWBMKNG-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.46
Rot. Bonds4

About 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea

1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 11417607) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea
PubChem CID11417607
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C#N)(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N4O3/c1-16(9-19,10-2-5-12(6-3-10)22(24)25)21-15(23)20-11-4-7-13(17)14(18)8-11/h2-8H,1H3,(H2,20,21,23)
InChIKeyQDTVWEVOWBMKNG-UHFFFAOYSA-N
XLogP4.46
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
2-hydroxy-2-(4-nitrophenyl)-N-(3,4,5-trichlorophenyl)propanamide
CID 19603134
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
2-cyclopropyl-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 43163255
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea (CID 11417607) is 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea is CC(C#N)(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is QDTVWEVOWBMKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c1-16(9-19,10-2-5-12(6-3-10)22(24)25)21-15(23)20-11-4-7-13(17)14(18)8-11/h2-8H,1H3,(H2,20,21,23).
What are the key properties of 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea?
1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 379.20 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyano-1-(4-nitrophenyl)ethyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 11417607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).