1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea

C16H9Cl2N5O5 — CID 5213330

IUPAC1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H9Cl2N5O5/c17-10-4-3-8(6-11(10)18)20-16(24)21-15-13(23(27)28)7-12(22(25)26)9-2-1-5-19-14(9)15/h1-7H,(H2,20,21,24)
InChIKeyDVKIBWDADGAQGU-UHFFFAOYSA-N
MW422.18 g/mol
LogP5.00
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea

1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea (PubChem CID 5213330) has the molecular formula C16H9Cl2N5O5 and a molecular weight of 422.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea
PubChem CID5213330
Molecular FormulaC16H9Cl2N5O5
Molecular Weight422.18 g/mol
Exact Mass421.00
IUPAC Name1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H9Cl2N5O5/c17-10-4-3-8(6-11(10)18)20-16(24)21-15-13(23(27)28)7-12(22(25)26)9-2-1-5-19-14(9)15/h1-7H,(H2,20,21,24)
InChIKeyDVKIBWDADGAQGU-UHFFFAOYSA-N
XLogP5.00
TPSA140.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.18
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide
CID 5213337
3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
CID 7233041
N-(3-chlorophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 2373932
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
1-(3-chlorophenyl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)urea
CID 110874440
1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
CID 5072186
N-(4-nitrophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23931205
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
1-(2-chlorophenyl)-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 126339621
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
3-amino-N-(3,4-dichlorophenyl)-4-nitrobenzamide
CID 62680652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea (CID 5213330) is 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea?
The InChIKey is DVKIBWDADGAQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O5/c17-10-4-3-8(6-11(10)18)20-16(24)21-15-13(23(27)28)7-12(22(25)26)9-2-1-5-19-14(9)15/h1-7H,(H2,20,21,24).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea?
1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea has a molecular weight of 422.18 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea is sourced from PubChem (CID 5213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).