N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide

C16H14ClFN4O2 — CID 126530790

IUPACN'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide
SMILESCN(C)/C=N/C(=N\c1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClFN4O2/c1-21(2)10-19-16(11-3-6-13(7-4-11)22(23)24)20-15-8-5-12(18)9-14(15)17/h3-10H,1-2H3/b19-10+,20-16-
InChIKeyIGIIEKVAIQBCDB-DXMXTUCYSA-N
MW348.77 g/mol
LogP4.06
Rot. Bonds4

About N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide

N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide (PubChem CID 126530790) has the molecular formula C16H14ClFN4O2 and a molecular weight of 348.77 g/mol. Its IUPAC name is N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide
PubChem CID126530790
Molecular FormulaC16H14ClFN4O2
Molecular Weight348.77 g/mol
Exact Mass348.08
IUPAC NameN'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide
SMILESCN(C)/C=N/C(=N\c1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClFN4O2/c1-21(2)10-19-16(11-3-6-13(7-4-11)22(23)24)20-15-8-5-12(18)9-14(15)17/h3-10H,1-2H3/b19-10+,20-16-
InChIKeyIGIIEKVAIQBCDB-DXMXTUCYSA-N
XLogP4.06
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
CID 58914629
2-chloro-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 122619129
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-(2-chloro-4-nitrophenyl)methanimine
CID 142216814
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)methanimine
CID 690794
N-(2-bromo-6-chloro-4-fluorophenyl)-4-nitrobenzamide
CID 103867738
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
1-[4-(2-chloro-4-fluorophenyl)-3-nitrophenyl]ethanone
CID 21406810
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide?
The IUPAC name of N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide (CID 126530790) is N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide is CN(C)/C=N/C(=N\c1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide?
The InChIKey is IGIIEKVAIQBCDB-DXMXTUCYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2/c1-21(2)10-19-16(11-3-6-13(7-4-11)22(23)24)20-15-8-5-12(18)9-14(15)17/h3-10H,1-2H3/b19-10+,20-16-.
What are the key properties of N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide?
N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide has a molecular weight of 348.77 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-fluorophenyl)-N-(dimethylaminomethylidene)-4-nitrobenzenecarboximidamide is sourced from PubChem (CID 126530790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).