(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone

C14H14N2O4 — CID 62907561

IUPAC(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C1CCOCC1
InChIInChI=1S/C14H14N2O4/c17-14(9-3-5-20-6-4-9)12-8-15-13-7-10(16(18)19)1-2-11(12)13/h1-2,7-9,15H,3-6H2
InChIKeyHRFWCIIWEUKSQL-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.69
Rot. Bonds3

About (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone

(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone (PubChem CID 62907561) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
PubChem CID62907561
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C1CCOCC1
InChIInChI=1S/C14H14N2O4/c17-14(9-3-5-20-6-4-9)12-8-15-13-7-10(16(18)19)1-2-11(12)13/h1-2,7-9,15H,3-6H2
InChIKeyHRFWCIIWEUKSQL-UHFFFAOYSA-N
XLogP2.69
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.69
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'}

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Related Compounds

cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile
CID 114015925
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
CID 62215299
1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
CID 62799566
oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
CID 56809309
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
1H-indol-3-yl(oxolan-3-yl)methanone
CID 61272977
N-cyclopropyl-N-(furan-2-ylmethyl)-6-nitro-1H-indole-3-carboxamide
CID 75479572
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954

Frequently Asked Questions

What is the IUPAC name of (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone?
The IUPAC name of (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone (CID 62907561) is (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone is O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C1CCOCC1.
What is the InChIKey of (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone?
The InChIKey is HRFWCIIWEUKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-14(9-3-5-20-6-4-9)12-8-15-13-7-10(16(18)19)1-2-11(12)13/h1-2,7-9,15H,3-6H2.
What are the key properties of (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone?
(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone has a molecular weight of 274.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 62907561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).