N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline

C15H12ClF2N3O4 — CID 9059090

IUPACN-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
SMILESCOc1cc(/C=N\Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC(F)F
InChIInChI=1S/C15H12ClF2N3O4/c1-24-13-7-9(6-10(16)14(13)25-15(17)18)8-19-20-11-4-2-3-5-12(11)21(22)23/h2-8,15,20H,1H3/b19-8-
InChIKeySMKJKKHFVBWZTC-UWVJOHFNSA-N
MW371.73 g/mol
LogP4.30
Rot. Bonds7

About N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline

N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline (PubChem CID 9059090) has the molecular formula C15H12ClF2N3O4 and a molecular weight of 371.73 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
PubChem CID9059090
Molecular FormulaC15H12ClF2N3O4
Molecular Weight371.73 g/mol
Exact Mass371.05
IUPAC NameN-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
SMILESCOc1cc(/C=N\Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC(F)F
InChIInChI=1S/C15H12ClF2N3O4/c1-24-13-7-9(6-10(16)14(13)25-15(17)18)8-19-20-11-4-2-3-5-12(11)21(22)23/h2-8,15,20H,1H3/b19-8-
InChIKeySMKJKKHFVBWZTC-UWVJOHFNSA-N
XLogP4.30
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 9121741
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
CID 8974239
2-chloro-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]aniline
CID 9069889
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline (CID 9059090) is N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline is COc1cc(/C=N\Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC(F)F.
What is the InChIKey of N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline?
The InChIKey is SMKJKKHFVBWZTC-UWVJOHFNSA-N. The full InChI is InChI=1S/C15H12ClF2N3O4/c1-24-13-7-9(6-10(16)14(13)25-15(17)18)8-19-20-11-4-2-3-5-12(11)21(22)23/h2-8,15,20H,1H3/b19-8-.
What are the key properties of N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline?
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline has a molecular weight of 371.73 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline is sourced from PubChem (CID 9059090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).