methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate

C10H9NO5 — CID 14468425

IUPACmethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H9NO5/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-4,9H,5H2,1H3
InChIKeyBOBWMHYGHWRESW-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.07
Rot. Bonds2

About methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 14468425) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID14468425
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Namemethyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H9NO5/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-4,9H,5H2,1H3
InChIKeyBOBWMHYGHWRESW-UHFFFAOYSA-N
XLogP1.07
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
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

2,3-difluoro-6-nitro-3,4-dihydro-2H-chromene
CID 174756922
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 88894337
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
methyl 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165466089
N-methyl-N-(4-nitrophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 56684916
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
methyl 5-amino-4-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 131527371
methyl 6-(diethylamino)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165488753
(2R)-N'-(3-nitrobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 8867215
methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
CID 160696115
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 14468425) is methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is BOBWMHYGHWRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-4,9H,5H2,1H3.
What are the key properties of methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 223.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 14468425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).