methyl 3-amino-5-nitrobenzoate

C8H8N2O4 — CID 2756518

IUPACmethyl 3-amino-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3
InChIKeyHZVBRLJDOZZHFL-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.96
Rot. Bonds2

About methyl 3-amino-5-nitrobenzoate

methyl 3-amino-5-nitrobenzoate (PubChem CID 2756518) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 3-amino-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-nitrobenzoate
PubChem CID2756518
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl 3-amino-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3
InChIKeyHZVBRLJDOZZHFL-UHFFFAOYSA-N
XLogP0.96
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-nitrobenzoate?
The IUPAC name of methyl 3-amino-5-nitrobenzoate (CID 2756518) is methyl 3-amino-5-nitrobenzoate.
What is the SMILES notation for methyl 3-amino-5-nitrobenzoate?
The canonical SMILES for methyl 3-amino-5-nitrobenzoate is COC(=O)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-5-nitrobenzoate?
The InChIKey is HZVBRLJDOZZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3.
What are the key properties of methyl 3-amino-5-nitrobenzoate?
methyl 3-amino-5-nitrobenzoate has a molecular weight of 196.16 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-nitrobenzoate is sourced from PubChem (CID 2756518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).