benzyl 5-nitro-1-benzofuran-2-carboxylate

C16H11NO5 — CID 77230405

IUPACbenzyl 5-nitro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11NO5/c18-16(21-10-11-4-2-1-3-5-11)15-9-12-8-13(17(19)20)6-7-14(12)22-15/h1-9H,10H2
InChIKeyNFRGYXTVMHNKDW-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.70
Rot. Bonds4

About benzyl 5-nitro-1-benzofuran-2-carboxylate

benzyl 5-nitro-1-benzofuran-2-carboxylate (PubChem CID 77230405) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is benzyl 5-nitro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-nitro-1-benzofuran-2-carboxylate
PubChem CID77230405
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namebenzyl 5-nitro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11NO5/c18-16(21-10-11-4-2-1-3-5-11)15-9-12-8-13(17(19)20)6-7-14(12)22-15/h1-9H,10H2
InChIKeyNFRGYXTVMHNKDW-UHFFFAOYSA-N
XLogP3.70
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.70
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

5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
(5-nitro-1-benzofuran-2-yl)-(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 142529081
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194105
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351

Frequently Asked Questions

What is the IUPAC name of benzyl 5-nitro-1-benzofuran-2-carboxylate?
The IUPAC name of benzyl 5-nitro-1-benzofuran-2-carboxylate (CID 77230405) is benzyl 5-nitro-1-benzofuran-2-carboxylate.
What is the SMILES notation for benzyl 5-nitro-1-benzofuran-2-carboxylate?
The canonical SMILES for benzyl 5-nitro-1-benzofuran-2-carboxylate is O=C(OCc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of benzyl 5-nitro-1-benzofuran-2-carboxylate?
The InChIKey is NFRGYXTVMHNKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-16(21-10-11-4-2-1-3-5-11)15-9-12-8-13(17(19)20)6-7-14(12)22-15/h1-9H,10H2.
What are the key properties of benzyl 5-nitro-1-benzofuran-2-carboxylate?
benzyl 5-nitro-1-benzofuran-2-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-nitro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 77230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).