2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate

C15H12BrN2O3- — CID 7610190

IUPAC2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
SMILESC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-10(11-2-4-13(16)5-3-11)17-9-12-8-14(18(20)21)6-7-15(12)19/h2-10,19H,1H3/p-1/b17-9+/t10-/m0/s1
InChIKeyJSAOKPRDKFGDMN-VJCPFXPRSA-M
MW348.18 g/mol
LogP3.61
Rot. Bonds4

About 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate

2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate (PubChem CID 7610190) has the molecular formula C15H12BrN2O3- and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
PubChem CID7610190
Molecular FormulaC15H12BrN2O3-
Molecular Weight348.18 g/mol
Exact Mass347.00
IUPAC Name2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
SMILESC[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-10(11-2-4-13(16)5-3-11)17-9-12-8-14(18(20)21)6-7-15(12)19/h2-10,19H,1H3/p-1/b17-9+/t10-/m0/s1
InChIKeyJSAOKPRDKFGDMN-VJCPFXPRSA-M
XLogP3.61
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.61
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'}

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Related Compounds

4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate (CID 7610190) is 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate is C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate?
The InChIKey is JSAOKPRDKFGDMN-VJCPFXPRSA-M. The full InChI is InChI=1S/C15H13BrN2O3/c1-10(11-2-4-13(16)5-3-11)17-9-12-8-14(18(20)21)6-7-15(12)19/h2-10,19H,1H3/p-1/b17-9+/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate?
2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate has a molecular weight of 348.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7610190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).