15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C18H15NO4 — CID 91406663

IUPAC15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCC1CC2([N+](=O)[O-])c3ccccc3C1(C(=O)O)c1ccccc12
InChIInChI=1S/C18H15NO4/c1-11-10-17(19(22)23)12-6-2-4-8-14(12)18(11,16(20)21)15-9-5-3-7-13(15)17/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyVIGJDYXALQIOBE-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.93
Rot. Bonds2

About 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 91406663) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
PubChem CID91406663
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCC1CC2([N+](=O)[O-])c3ccccc3C1(C(=O)O)c1ccccc12
InChIInChI=1S/C18H15NO4/c1-11-10-17(19(22)23)12-6-2-4-8-14(12)18(11,16(20)21)15-9-5-3-7-13(15)17/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyVIGJDYXALQIOBE-UHFFFAOYSA-N
XLogP2.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956
(1-nitro-2,3-dihydroinden-1-yl)methanol
CID 10774145
(3S,5S)-1,3,5-trimethyl-4-phenylpiperidine-4-carboxylic acid
CID 86339150
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid
CID 11644203
2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
CID 101223769
4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one
CID 5249228
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
5-methyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783405

Frequently Asked Questions

What is the IUPAC name of 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The IUPAC name of 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 91406663) is 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.
What is the SMILES notation for 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The canonical SMILES for 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is CC1CC2([N+](=O)[O-])c3ccccc3C1(C(=O)O)c1ccccc12.
What is the InChIKey of 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The InChIKey is VIGJDYXALQIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-10-17(19(22)23)12-6-2-4-8-14(12)18(11,16(20)21)15-9-5-3-7-13(15)17/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 91406663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).