2-(furan-2-ylmethylamino)-5-nitrobenzoic acid

C12H10N2O5 — CID 2725579

IUPAC2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
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)
InChIKeyUULLCLSXFSMKFE-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.50
Rot. Bonds5

About 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid

2-(furan-2-ylmethylamino)-5-nitrobenzoic acid (PubChem CID 2725579) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
PubChem CID2725579
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
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)
InChIKeyUULLCLSXFSMKFE-UHFFFAOYSA-N
XLogP2.50
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrobenzoate
CID 7202536
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
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
(2R)-N-(2-bromo-4-nitrophenyl)-2-(furan-2-ylmethylamino)-2-phenylacetamide
CID 25351239
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid (CID 2725579) is 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid?
The InChIKey is UULLCLSXFSMKFE-UHFFFAOYSA-N. 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).
What are the key properties of 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid?
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid has a molecular weight of 262.22 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 2725579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).