[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea

C10H9ClN4O2 — CID 168532706

IUPAC[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea
SMILESN#CCOc1ccc(Cl)cc1C=NNC(N)=O
InChIInChI=1S/C10H9ClN4O2/c11-8-1-2-9(17-4-3-12)7(5-8)6-14-15-10(13)16/h1-2,5-6H,4H2,(H3,13,15,16)
InChIKeyRTVXVFFNFVBWCX-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.24
Rot. Bonds4

About [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea

[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea (PubChem CID 168532706) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea
PubChem CID168532706
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea
SMILESN#CCOc1ccc(Cl)cc1C=NNC(N)=O
InChIInChI=1S/C10H9ClN4O2/c11-8-1-2-9(17-4-3-12)7(5-8)6-14-15-10(13)16/h1-2,5-6H,4H2,(H3,13,15,16)
InChIKeyRTVXVFFNFVBWCX-UHFFFAOYSA-N
XLogP1.24
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532744
2-[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]guanidine
CID 168592781
[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
[(E)-(4-chloro-2-methylphenyl)methylideneamino]urea
CID 103846300
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
N-[(E)-[5-chloro-2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]acetamide
CID 45146402
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 5142623

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea (CID 168532706) is [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea is N#CCOc1ccc(Cl)cc1C=NNC(N)=O.
What is the InChIKey of [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea?
The InChIKey is RTVXVFFNFVBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-8-1-2-9(17-4-3-12)7(5-8)6-14-15-10(13)16/h1-2,5-6H,4H2,(H3,13,15,16).
What are the key properties of [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea?
[[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea has a molecular weight of 252.66 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-(cyanomethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).