1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol

C12H9ClNO4- — CID 134121254

IUPAC1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol
SMILESO=[N+]([O-])[CH-]C(O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H9ClNO4/c13-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-14(16)17/h1-7,10,15H/q-1
InChIKeyMTZUNSHBQRUDNS-UHFFFAOYSA-N
MW266.66 g/mol
LogP3.07
Rot. Bonds4

About 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol

1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol (PubChem CID 134121254) has the molecular formula C12H9ClNO4- and a molecular weight of 266.66 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol
PubChem CID134121254
Molecular FormulaC12H9ClNO4-
Molecular Weight266.66 g/mol
Exact Mass266.02
IUPAC Name1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol
SMILESO=[N+]([O-])[CH-]C(O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H9ClNO4/c13-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-14(16)17/h1-7,10,15H/q-1
InChIKeyMTZUNSHBQRUDNS-UHFFFAOYSA-N
XLogP3.07
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
1-[5-(4-chlorophenyl)furan-2-yl]-N-methylethanamine
CID 62498077
1-[5-(4-chlorophenyl)furan-2-yl]-2-cyclohexylethanol
CID 59949590
1-[5-(3-fluoro-4-nitrophenyl)furan-2-yl]ethanol
CID 82844602
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
5-(4-chlorophenyl)-N-hydroxyfuran-2-carboxamide
CID 91678227
3-[5-(4-chlorophenyl)furan-2-yl]propan-1-ol
CID 170887546
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride
CID 170874778
4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325601
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 5339495

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol?
The IUPAC name of 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol (CID 134121254) is 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol.
What is the SMILES notation for 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol?
The canonical SMILES for 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol is O=[N+]([O-])[CH-]C(O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol?
The InChIKey is MTZUNSHBQRUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClNO4/c13-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-14(16)17/h1-7,10,15H/q-1.
What are the key properties of 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol?
1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol has a molecular weight of 266.66 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)furan-2-yl]-2-nitroethanol is sourced from PubChem (CID 134121254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).