methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate

C16H15N3O5 — CID 69119159

IUPACmethyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O5/c1-23-14-8-5-11(16(20)24-2)9-13(14)18-15(17)10-3-6-12(7-4-10)19(21)22/h3-9H,1-2H3,(H2,17,18)
InChIKeyRQXIEILYKOIUQF-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate

methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate (PubChem CID 69119159) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
PubChem CID69119159
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O5/c1-23-14-8-5-11(16(20)24-2)9-13(14)18-15(17)10-3-6-12(7-4-10)19(21)22/h3-9H,1-2H3,(H2,17,18)
InChIKeyRQXIEILYKOIUQF-UHFFFAOYSA-N
XLogP2.43
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
CID 142926020
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
CID 71391978
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate (CID 69119159) is methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate?
The InChIKey is RQXIEILYKOIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-8-5-11(16(20)24-2)9-13(14)18-15(17)10-3-6-12(7-4-10)19(21)22/h3-9H,1-2H3,(H2,17,18).
What are the key properties of methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate?
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate is sourced from PubChem (CID 69119159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).