2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone

C12H10N2O4 — CID 170860008

IUPAC2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
SMILESNCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10N2O4/c13-7-10(15)12-5-4-11(18-12)8-2-1-3-9(6-8)14(16)17/h1-6H,7,13H2
InChIKeyAOFLKBOISPYQRW-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.00
Rot. Bonds4

About 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone

2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone (PubChem CID 170860008) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
PubChem CID170860008
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
SMILESNCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10N2O4/c13-7-10(15)12-5-4-11(18-12)8-2-1-3-9(6-8)14(16)17/h1-6H,7,13H2
InChIKeyAOFLKBOISPYQRW-UHFFFAOYSA-N
XLogP2.00
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

5-(3-nitrophenyl)furan-2-carbothioamide
CID 82118861
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
N-(2-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1289805
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
(3-amino-4-pyridinyl)-[5-(3-nitrophenyl)furan-2-yl]methanone
CID 53414411
N-(4-bromophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110113
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
N-(3-anilinophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 90448753
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone?
The IUPAC name of 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone (CID 170860008) is 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone is NCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone?
The InChIKey is AOFLKBOISPYQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-7-10(15)12-5-4-11(18-12)8-2-1-3-9(6-8)14(16)17/h1-6H,7,13H2.
What are the key properties of 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone?
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone has a molecular weight of 246.22 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone is sourced from PubChem (CID 170860008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).