3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid

C15H12N2O5 — CID 690081

IUPAC3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O5/c1-22-14-6-5-13(17(20)21)8-11(14)9-16-12-4-2-3-10(7-12)15(18)19/h2-9H,1H3,(H,18,19)/b16-9+
InChIKeyFXFBMQTXGCFLKA-CXUHLZMHSA-N
MW300.27 g/mol
LogP3.05
Rot. Bonds5

About 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid

3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid (PubChem CID 690081) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
PubChem CID690081
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O5/c1-22-14-6-5-13(17(20)21)8-11(14)9-16-12-4-2-3-10(7-12)15(18)19/h2-9H,1H3,(H,18,19)/b16-9+
InChIKeyFXFBMQTXGCFLKA-CXUHLZMHSA-N
XLogP3.05
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
CID 7349348
1-[3-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]ethanone
CID 874944
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 6032239
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
CID 89270912
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid (CID 690081) is 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid is COc1ccc([N+](=O)[O-])cc1/C=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
The InChIKey is FXFBMQTXGCFLKA-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-14-6-5-13(17(20)21)8-11(14)9-16-12-4-2-3-10(7-12)15(18)19/h2-9H,1H3,(H,18,19)/b16-9+.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid?
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).