2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate

C21H16N3O5- — CID 7349348

IUPAC2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1[O-]
InChIInChI=1S/C21H17N3O5/c1-29-19-12-18(24(27)28)10-15(20(19)25)13-22-16-8-5-9-17(11-16)23-21(26)14-6-3-2-4-7-14/h2-13,25H,1H3,(H,23,26)/p-1/b22-13+
InChIKeyQFDRAVQYXJBMBF-LPYMAVHISA-M
MW390.38 g/mol
LogP3.68
Rot. Bonds6

About 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate

2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate (PubChem CID 7349348) has the molecular formula C21H16N3O5- and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
PubChem CID7349348
Molecular FormulaC21H16N3O5-
Molecular Weight390.38 g/mol
Exact Mass390.11
IUPAC Name2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1[O-]
InChIInChI=1S/C21H17N3O5/c1-29-19-12-18(24(27)28)10-15(20(19)25)13-22-16-8-5-9-17(11-16)23-21(26)14-6-3-2-4-7-14/h2-13,25H,1H3,(H,23,26)/p-1/b22-13+
InChIKeyQFDRAVQYXJBMBF-LPYMAVHISA-M
XLogP3.68
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.68
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

3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
CID 135799783
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
CID 6964779
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
2-methoxy-4-nitro-6-[[4-(4-propanoylpiperazin-1-yl)phenyl]iminomethyl]phenolate
CID 7105489

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate (CID 7349348) is 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1[O-].
What is the InChIKey of 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate?
The InChIKey is QFDRAVQYXJBMBF-LPYMAVHISA-M. The full InChI is InChI=1S/C21H17N3O5/c1-29-19-12-18(24(27)28)10-15(20(19)25)13-22-16-8-5-9-17(11-16)23-21(26)14-6-3-2-4-7-14/h2-13,25H,1H3,(H,23,26)/p-1/b22-13+.
What are the key properties of 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate?
2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate has a molecular weight of 390.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 7349348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).