[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate

C17H17N3O5 — CID 2880867

IUPAC[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
SMILESCOc1ccccc1CC(N)=NOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H17N3O5/c1-11-13(7-5-8-14(11)20(22)23)17(21)25-19-16(18)10-12-6-3-4-9-15(12)24-2/h3-9H,10H2,1-2H3,(H2,18,19)
InChIKeyBGYAWMGHQNKEHV-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.58
Rot. Bonds6

About [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate

[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate (PubChem CID 2880867) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
PubChem CID2880867
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate
SMILESCOc1ccccc1CC(N)=NOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H17N3O5/c1-11-13(7-5-8-14(11)20(22)23)17(21)25-19-16(18)10-12-6-3-4-9-15(12)24-2/h3-9H,10H2,1-2H3,(H2,18,19)
InChIKeyBGYAWMGHQNKEHV-UHFFFAOYSA-N
XLogP2.58
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.58
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 4-methyl-3-nitrobenzoate
CID 2880644
propan-2-yl 2-[2-[[1-amino-2-(2-methoxyphenyl)ethylidene]amino]oxycarbonylphenyl]benzoate
CID 123261261
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375
(2-methoxyphenyl) 3-ethyl-2-methylbenzoate
CID 118039827

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate?
The IUPAC name of [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate (CID 2880867) is [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate is COc1ccccc1CC(N)=NOC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate?
The InChIKey is BGYAWMGHQNKEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-13(7-5-8-14(11)20(22)23)17(21)25-19-16(18)10-12-6-3-4-9-15(12)24-2/h3-9H,10H2,1-2H3,(H2,18,19).
What are the key properties of [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate?
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2880867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).