(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine

C24H30N6O6S — CID 175818881

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine (PubChem CID 175818881) has the molecular formula C24H30N6O6S and a molecular weight of 530.61 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine.

Molecular Properties

• Compound Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
• PubChem CID: 175818881
• Molecular Formula: C24H30N6O6S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.19
• IUPAC Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.NC(N)=NN=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H14N6O2.C10H16O4S/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-10H,(H4,15,16,18);7H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: TVTAWKQZSFEIAM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 196.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?

The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine (CID 175818881) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine.

What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?

The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.NC(N)=NN=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?

The InChIKey is TVTAWKQZSFEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2.C10H16O4S/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-10H,(H4,15,16,18);7H,3-6H2,1-2H3,(H,12,13,14).

What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine?

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine has a molecular weight of 530.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine is sourced from PubChem (CID 175818881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).