3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid

C14H10N2O5 — CID 43330846

IUPAC3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10N2O5/c17-14(18)13-10(4-6-21-13)8-15-5-3-9-7-11(16(19)20)1-2-12(9)15/h1-7H,8H2,(H,17,18)
InChIKeyDNKPXTQWUXYLCK-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.89
Rot. Bonds4

About 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid

3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 43330846) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID43330846
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10N2O5/c17-14(18)13-10(4-6-21-13)8-15-5-3-9-7-11(16(19)20)1-2-12(9)15/h1-7H,8H2,(H,17,18)
InChIKeyDNKPXTQWUXYLCK-UHFFFAOYSA-N
XLogP2.89
TPSA98.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.89
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

3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
5-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43329880
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
3-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 55035431
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid (CID 43330846) is 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid is O=C(O)c1occc1Cn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is DNKPXTQWUXYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-14(18)13-10(4-6-21-13)8-15-5-3-9-7-11(16(19)20)1-2-12(9)15/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid?
3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43330846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).