[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea

C10H10ClF2N3O3 — CID 9017270

IUPAC[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N\NC(N)=O)cc(Cl)c1OC(F)F
InChIInChI=1S/C10H10ClF2N3O3/c1-18-7-3-5(4-15-16-10(14)17)2-6(11)8(7)19-9(12)13/h2-4,9H,1H3,(H3,14,16,17)/b15-4-
InChIKeySHYHMBZJWOFHQG-TVPGTPATSA-N
MW293.66 g/mol
LogP1.95
Rot. Bonds5

About [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea

[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea (PubChem CID 9017270) has the molecular formula C10H10ClF2N3O3 and a molecular weight of 293.66 g/mol. Its IUPAC name is [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea
PubChem CID9017270
Molecular FormulaC10H10ClF2N3O3
Molecular Weight293.66 g/mol
Exact Mass293.04
IUPAC Name[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N\NC(N)=O)cc(Cl)c1OC(F)F
InChIInChI=1S/C10H10ClF2N3O3/c1-18-7-3-5(4-15-16-10(14)17)2-6(11)8(7)19-9(12)13/h2-4,9H,1H3,(H3,14,16,17)/b15-4-
InChIKeySHYHMBZJWOFHQG-TVPGTPATSA-N
XLogP1.95
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 51.95
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

methyl (2E)-2-{3-chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzylidene}hydrazinecarboxylate
CID 9659068
3-Chloro-4-ethoxy-5-methoxybenzaldehyde thiosemicarbazone
CID 6872653
methyl (2E)-2-{3-chloro-4-[(4-fluorobenzyl)oxy]-5-methoxybenzylidene}hydrazinecarboxylate
CID 6883743
3-Chloro-5-ethoxy-4-(2-propynyloxy)benzaldehyde thiosemicarbazone
CID 20846963
N-(3,4-Dimethoxy-2-chlorobenzylideneamino)guanidine
CID 9816547
N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 6898240
N-(5-amino-1H-tetraazol-1-yl)-N-(3-chloro-4,5-dimethoxybenzylidene)amine
CID 6858492
2-[(2-Chloro-3,4-dimethoxyphenyl)methylideneamino]guanidine
CID 53797745
methyl N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 1925065
methyl N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 4356495
CID 798712
CID 798712
ethyl N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 1926532

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea (CID 9017270) is [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea is COc1cc(/C=N\NC(N)=O)cc(Cl)c1OC(F)F.
What is the InChIKey of [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea?
The InChIKey is SHYHMBZJWOFHQG-TVPGTPATSA-N. The full InChI is InChI=1S/C10H10ClF2N3O3/c1-18-7-3-5(4-15-16-10(14)17)2-6(11)8(7)19-9(12)13/h2-4,9H,1H3,(H3,14,16,17)/b15-4-.
What are the key properties of [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea?
[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea has a molecular weight of 293.66 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 9017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).