methyl 3-amino-5-methoxy-4-nitrobenzoate

C9H10N2O5 — CID 171030677

IUPACmethyl 3-amino-5-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1cc(N)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C9H10N2O5/c1-15-7-4-5(9(12)16-2)3-6(10)8(7)11(13)14/h3-4H,10H2,1-2H3
InChIKeyHHZXJLNXGIKLCV-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.97
Rot. Bonds3

About methyl 3-amino-5-methoxy-4-nitrobenzoate

methyl 3-amino-5-methoxy-4-nitrobenzoate (PubChem CID 171030677) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 3-amino-5-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-methoxy-4-nitrobenzoate
PubChem CID171030677
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namemethyl 3-amino-5-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1cc(N)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C9H10N2O5/c1-15-7-4-5(9(12)16-2)3-6(10)8(7)11(13)14/h3-4H,10H2,1-2H3
InChIKeyHHZXJLNXGIKLCV-UHFFFAOYSA-N
XLogP0.97
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(3-amino-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
3-iodo-5-methoxy-4-nitrobenzamide
CID 171011941

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 3-amino-5-methoxy-4-nitrobenzoate (CID 171030677) is methyl 3-amino-5-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 3-amino-5-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 3-amino-5-methoxy-4-nitrobenzoate is COC(=O)c1cc(N)c([N+](=O)[O-])c(OC)c1.
What is the InChIKey of methyl 3-amino-5-methoxy-4-nitrobenzoate?
The InChIKey is HHZXJLNXGIKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-15-7-4-5(9(12)16-2)3-6(10)8(7)11(13)14/h3-4H,10H2,1-2H3.
What are the key properties of methyl 3-amino-5-methoxy-4-nitrobenzoate?
methyl 3-amino-5-methoxy-4-nitrobenzoate has a molecular weight of 226.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-methoxy-4-nitrobenzoate is sourced from PubChem (CID 171030677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).