2-hexyl-8-nitrofuro[3,2-c]cinnoline

C16H17N3O3 — CID 102087194

IUPAC2-hexyl-8-nitrofuro[3,2-c]cinnoline
SMILESCCCCCCc1cc2nnc3ccc([N+](=O)[O-])cc3c2o1
InChIInChI=1S/C16H17N3O3/c1-2-3-4-5-6-12-10-15-16(22-12)13-9-11(19(20)21)7-8-14(13)17-18-15/h7-10H,2-6H2,1H3
InChIKeyMXRCVGDIXZYLNJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.41
Rot. Bonds6

About 2-hexyl-8-nitrofuro[3,2-c]cinnoline

2-hexyl-8-nitrofuro[3,2-c]cinnoline (PubChem CID 102087194) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-hexyl-8-nitrofuro[3,2-c]cinnoline.

Molecular Properties

Compound Name2-hexyl-8-nitrofuro[3,2-c]cinnoline
PubChem CID102087194
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-hexyl-8-nitrofuro[3,2-c]cinnoline
SMILESCCCCCCc1cc2nnc3ccc([N+](=O)[O-])cc3c2o1
InChIInChI=1S/C16H17N3O3/c1-2-3-4-5-6-12-10-15-16(22-12)13-9-11(19(20)21)7-8-14(13)17-18-15/h7-10H,2-6H2,1H3
InChIKeyMXRCVGDIXZYLNJ-UHFFFAOYSA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 163965028
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6-nitro-2-octylquinoxaline
CID 139992057
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-hexyl-4-nitrobenzoyl bromide
CID 22919948
2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one
CID 169432373
2,4-diethyl-6-nitro-3-propylquinoline
CID 125452460
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
2-butyl-6-nitroquinazoline
CID 101015505

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-8-nitrofuro[3,2-c]cinnoline?
The IUPAC name of 2-hexyl-8-nitrofuro[3,2-c]cinnoline (CID 102087194) is 2-hexyl-8-nitrofuro[3,2-c]cinnoline.
What is the SMILES notation for 2-hexyl-8-nitrofuro[3,2-c]cinnoline?
The canonical SMILES for 2-hexyl-8-nitrofuro[3,2-c]cinnoline is CCCCCCc1cc2nnc3ccc([N+](=O)[O-])cc3c2o1.
What is the InChIKey of 2-hexyl-8-nitrofuro[3,2-c]cinnoline?
The InChIKey is MXRCVGDIXZYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-3-4-5-6-12-10-15-16(22-12)13-9-11(19(20)21)7-8-14(13)17-18-15/h7-10H,2-6H2,1H3.
What are the key properties of 2-hexyl-8-nitrofuro[3,2-c]cinnoline?
2-hexyl-8-nitrofuro[3,2-c]cinnoline has a molecular weight of 299.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-8-nitrofuro[3,2-c]cinnoline is sourced from PubChem (CID 102087194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).