CID 136620756

C13H8BClN2O3 — CID 136620756

IUPAC—
SMILES[B]c1ccc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C13H8BClN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-7,18H/b16-7+
InChIKeyUJMSAEOPDKFTOG-FRKPEAEDSA-N
MW286.48 g/mol
LogP2.50
Rot. Bonds3

About CID 136620756

CID 136620756 (PubChem CID 136620756) has the molecular formula C13H8BClN2O3 and a molecular weight of 286.48 g/mol.

Molecular Properties

Compound NameCID 136620756
PubChem CID136620756
Molecular FormulaC13H8BClN2O3
Molecular Weight286.48 g/mol
Exact Mass286.03
IUPAC Name—
SMILES[B]c1ccc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C13H8BClN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-7,18H/b16-7+
InChIKeyUJMSAEOPDKFTOG-FRKPEAEDSA-N
XLogP2.50
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
2-[(4-methoxy-2-nitrophenyl)iminomethyl]-4-nitrophenol
CID 4595228
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
potassium 2-chloro-4-nitrophenol
CID 71150199

Frequently Asked Questions

What is the IUPAC name of CID 136620756?
The IUPAC name of CID 136620756 (CID 136620756) is not available.
What is the SMILES notation for CID 136620756?
The canonical SMILES for CID 136620756 is [B]c1ccc(O)c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of CID 136620756?
The InChIKey is UJMSAEOPDKFTOG-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8BClN2O3/c14-9-1-4-13(18)8(5-9)7-16-12-3-2-10(17(19)20)6-11(12)15/h1-7,18H/b16-7+.
What are the key properties of CID 136620756?
CID 136620756 has a molecular weight of 286.48 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136620756 is sourced from PubChem (CID 136620756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).