1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea

C14H9ClN4O4 — CID 54554982

IUPAC1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1N(C(N)=O)c1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C14H9ClN4O4/c15-9-5-12(13(20)6-11(9)19(22)23)18(14(17)21)10-4-2-1-3-8(10)7-16/h1-6,20H,(H2,17,21)
InChIKeyZMNMTCRYOKYCSS-UHFFFAOYSA-N
MW332.70 g/mol
LogP3.04
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea

1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea (PubChem CID 54554982) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea
PubChem CID54554982
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1N(C(N)=O)c1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C14H9ClN4O4/c15-9-5-12(13(20)6-11(9)19(22)23)18(14(17)21)10-4-2-1-3-8(10)7-16/h1-6,20H,(H2,17,21)
InChIKeyZMNMTCRYOKYCSS-UHFFFAOYSA-N
XLogP3.04
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
CID 115469458
N-(4-chloro-3-nitrophenyl)-N'-(2-cyanophenyl)oxamide
CID 108501526
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
4-chloro-N-(2-hydroxyphenyl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 108732452
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
2-[2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoethyl]benzonitrile
CID 151481721
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-chlorophenol;2-nitrophenol
CID 23467444
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea?
The IUPAC name of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea (CID 54554982) is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea?
The canonical SMILES for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea is N#Cc1ccccc1N(C(N)=O)c1cc(Cl)c([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea?
The InChIKey is ZMNMTCRYOKYCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c15-9-5-12(13(20)6-11(9)19(22)23)18(14(17)21)10-4-2-1-3-8(10)7-16/h1-6,20H,(H2,17,21).
What are the key properties of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea?
1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea has a molecular weight of 332.70 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea is sourced from PubChem (CID 54554982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).