2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate

C15H8BrN2O3- — CID 6933705

IUPAC2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
SMILESC#Cc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1
InChIInChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-12(6-10)17-9-11-7-13(18(20)21)8-14(16)15(11)19/h1,3-9,19H/p-1/b17-9+
InChIKeyREOXBTOLFVBDQF-RQZCQDPDSA-M
MW344.14 g/mol
LogP3.16
Rot. Bonds3

About 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate

2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate (PubChem CID 6933705) has the molecular formula C15H8BrN2O3- and a molecular weight of 344.14 g/mol. Its IUPAC name is 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
PubChem CID6933705
Molecular FormulaC15H8BrN2O3-
Molecular Weight344.14 g/mol
Exact Mass342.97
IUPAC Name2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
SMILESC#Cc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1
InChIInChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-12(6-10)17-9-11-7-13(18(20)21)8-14(16)15(11)19/h1,3-9,19H/p-1/b17-9+
InChIKeyREOXBTOLFVBDQF-RQZCQDPDSA-M
XLogP3.16
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
CID 142621598
2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
CID 89270912
2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
CID 7308082
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 6895990
N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
CID 142621639
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate (CID 6933705) is 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate is C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1.
What is the InChIKey of 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is REOXBTOLFVBDQF-RQZCQDPDSA-M. The full InChI is InChI=1S/C15H9BrN2O3/c1-2-10-4-3-5-12(6-10)17-9-11-7-13(18(20)21)8-14(16)15(11)19/h1,3-9,19H/p-1/b17-9+.
What are the key properties of 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate?
2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 344.14 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 6933705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).