2-(furan-2-ylmethylamino)-5-nitrobenzoate

C12H9N2O5- — CID 7202536

IUPAC2-(furan-2-ylmethylamino)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1NCc1ccco1
InChIInChI=1S/C12H10N2O5/c15-12(16)10-6-8(14(17)18)3-4-11(10)13-7-9-2-1-5-19-9/h1-6,13H,7H2,(H,15,16)/p-1
InChIKeyUULLCLSXFSMKFE-UHFFFAOYSA-M
MW261.21 g/mol
LogP1.16
Rot. Bonds5

About 2-(furan-2-ylmethylamino)-5-nitrobenzoate

2-(furan-2-ylmethylamino)-5-nitrobenzoate (PubChem CID 7202536) has the molecular formula C12H9N2O5- and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-5-nitrobenzoate
PubChem CID7202536
Molecular FormulaC12H9N2O5-
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name2-(furan-2-ylmethylamino)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1NCc1ccco1
InChIInChI=1S/C12H10N2O5/c15-12(16)10-6-8(14(17)18)3-4-11(10)13-7-9-2-1-5-19-9/h1-6,13H,7H2,(H,15,16)/p-1
InChIKeyUULLCLSXFSMKFE-UHFFFAOYSA-M
XLogP1.16
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
CID 171118088
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
N-(furan-2-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 47072285
2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-5-nitrobenzoate?
The IUPAC name of 2-(furan-2-ylmethylamino)-5-nitrobenzoate (CID 7202536) is 2-(furan-2-ylmethylamino)-5-nitrobenzoate.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-5-nitrobenzoate?
The canonical SMILES for 2-(furan-2-ylmethylamino)-5-nitrobenzoate is O=C([O-])c1cc([N+](=O)[O-])ccc1NCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-5-nitrobenzoate?
The InChIKey is UULLCLSXFSMKFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O5/c15-12(16)10-6-8(14(17)18)3-4-11(10)13-7-9-2-1-5-19-9/h1-6,13H,7H2,(H,15,16)/p-1.
What are the key properties of 2-(furan-2-ylmethylamino)-5-nitrobenzoate?
2-(furan-2-ylmethylamino)-5-nitrobenzoate has a molecular weight of 261.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7202536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).