4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol

C15H14ClN3O3 — CID 135787773

IUPAC4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccccc1NCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C15H14ClN3O3/c16-12-5-6-15(20)11(9-12)10-17-7-8-18-13-3-1-2-4-14(13)19(21)22/h1-6,9-10,18,20H,7-8H2/b17-10+
InChIKeyJHWQEYLPTBXLII-LICLKQGHSA-N
MW319.75 g/mol
LogP3.48
Rot. Bonds6

About 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol

4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol (PubChem CID 135787773) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol
PubChem CID135787773
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccccc1NCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C15H14ClN3O3/c16-12-5-6-15(20)11(9-12)10-17-7-8-18-13-3-1-2-4-14(13)19(21)22/h1-6,9-10,18,20H,7-8H2/b17-10+
InChIKeyJHWQEYLPTBXLII-LICLKQGHSA-N
XLogP3.48
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
2-[(Z)-[(E)-(5-chloro-2-nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 136732744
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
4-chloro-2-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 135595561
4-chloro-2-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol
CID 135595254
2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031200
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol?
The IUPAC name of 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol (CID 135787773) is 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol is O=[N+]([O-])c1ccccc1NCC/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol?
The InChIKey is JHWQEYLPTBXLII-LICLKQGHSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-12-5-6-15(20)11(9-12)10-17-7-8-18-13-3-1-2-4-14(13)19(21)22/h1-6,9-10,18,20H,7-8H2/b17-10+.
What are the key properties of 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol?
4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol has a molecular weight of 319.75 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol is sourced from PubChem (CID 135787773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).