4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol

C11H13ClN2O4 — CID 135595139

IUPAC4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
SMILESCOCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13ClN2O4/c1-18-4-2-3-13-7-8-5-9(12)6-10(11(8)15)14(16)17/h5-7,15H,2-4H2,1H3/b13-7+
InChIKeyICLWLUANGNNFII-NTUHNPAUSA-N
MW272.69 g/mol
LogP2.41
Rot. Bonds6

About 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol

4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol (PubChem CID 135595139) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
PubChem CID135595139
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
SMILESCOCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13ClN2O4/c1-18-4-2-3-13-7-8-5-9(12)6-10(11(8)15)14(16)17/h5-7,15H,2-4H2,1H3/b13-7+
InChIKeyICLWLUANGNNFII-NTUHNPAUSA-N
XLogP2.41
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048
4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol
CID 136915224
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
CID 136907661
2-[(benzhydrylidenehydrazinylidene)methyl]-4-chloro-6-nitrophenol
CID 2391679

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol?
The IUPAC name of 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol (CID 135595139) is 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol?
The canonical SMILES for 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol is COCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol?
The InChIKey is ICLWLUANGNNFII-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-18-4-2-3-13-7-8-5-9(12)6-10(11(8)15)14(16)17/h5-7,15H,2-4H2,1H3/b13-7+.
What are the key properties of 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol?
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol has a molecular weight of 272.69 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol is sourced from PubChem (CID 135595139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).