2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol

C15H11ClN2O5 — CID 4857610

IUPAC2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/Cc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C15H11ClN2O5/c16-11-4-10(15(19)12(5-11)18(20)21)7-17-6-9-1-2-13-14(3-9)23-8-22-13/h1-5,7,19H,6,8H2/b17-7+
InChIKeyKAJBQZPGMMGDAZ-REZTVBANSA-N
MW334.72 g/mol
LogP3.30
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol

2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol (PubChem CID 4857610) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
PubChem CID4857610
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/Cc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C15H11ClN2O5/c16-11-4-10(15(19)12(5-11)18(20)21)7-17-6-9-1-2-13-14(3-9)23-8-22-13/h1-5,7,19H,6,8H2/b17-7+
InChIKeyKAJBQZPGMMGDAZ-REZTVBANSA-N
XLogP3.30
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.30
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

4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol
CID 135596003
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
CID 135936264
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5172675
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
CID 136907661
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol (CID 4857610) is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(/C=N/Cc2ccc3c(c2)OCO3)c1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol?
The InChIKey is KAJBQZPGMMGDAZ-REZTVBANSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-11-4-10(15(19)12(5-11)18(20)21)7-17-6-9-1-2-13-14(3-9)23-8-22-13/h1-5,7,19H,6,8H2/b17-7+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol?
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol has a molecular weight of 334.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol is sourced from PubChem (CID 4857610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).