(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol

C11H11NO4 — CID 132500627

IUPAC(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
SMILESCc1cccc2cc([C@@H](O)C[N+](=O)[O-])oc12
InChIInChI=1S/C11H11NO4/c1-7-3-2-4-8-5-10(16-11(7)8)9(13)6-12(14)15/h2-5,9,13H,6H2,1H3/t9-/m0/s1
InChIKeyHFSNLKLQZCCPKO-VIFPVBQESA-N
MW221.21 g/mol
LogP2.05
Rot. Bonds3

About (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol

(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol (PubChem CID 132500627) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
PubChem CID132500627
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
SMILESCc1cccc2cc([C@@H](O)C[N+](=O)[O-])oc12
InChIInChI=1S/C11H11NO4/c1-7-3-2-4-8-5-10(16-11(7)8)9(13)6-12(14)15/h2-5,9,13H,6H2,1H3/t9-/m0/s1
InChIKeyHFSNLKLQZCCPKO-VIFPVBQESA-N
XLogP2.05
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-3-methyl-1-(7-methyl-1-benzofuran-2-yl)butan-1-ol
CID 103027711
1-(7-methyl-1-benzofuran-2-yl)-2-phenoxyethanol
CID 114726451
1-(7-methyl-1-benzofuran-2-yl)-4-phenylbutan-1-ol
CID 105129309
3,5,5-trimethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-ol
CID 115836469
1-(7-methyl-1-benzofuran-2-yl)-3-pyridin-4-ylpropan-1-ol
CID 105129255
2-(3-methoxyphenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanol
CID 114726335
2-(7-methyl-1-benzofuran-2-yl)butanoic acid
CID 82614755
1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
1-benzofuran-2-yl-(7-methyl-1-benzofuran-2-yl)methanol
CID 114723563
(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol
CID 132500635
1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836472
3,3,3-trifluoro-1-(7-methyl-1-benzofuran-2-yl)-2-(trifluoromethyl)propan-1-ol
CID 103312648

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol?
The IUPAC name of (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol (CID 132500627) is (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol?
The canonical SMILES for (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol is Cc1cccc2cc([C@@H](O)C[N+](=O)[O-])oc12.
What is the InChIKey of (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol?
The InChIKey is HFSNLKLQZCCPKO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO4/c1-7-3-2-4-8-5-10(16-11(7)8)9(13)6-12(14)15/h2-5,9,13H,6H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol?
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol has a molecular weight of 221.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol is sourced from PubChem (CID 132500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).