1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine

C23H15N5O2 — CID 67594830

IUPAC1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2c3c(cccc13)C(=O)N2)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C23H15N5O2/c24-23(25)28(17-9-7-15-19-11(17)3-1-5-13(19)21(29)26-15)18-10-8-16-20-12(18)4-2-6-14(20)22(30)27-16/h1-10H,(H3,24,25)(H,26,29)(H,27,30)
InChIKeyGRNTWZSNKLCJIV-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.16
Rot. Bonds2

About 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine

1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine (PubChem CID 67594830) has the molecular formula C23H15N5O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine.

Molecular Properties

Compound Name1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine
PubChem CID67594830
Molecular FormulaC23H15N5O2
Molecular Weight393.41 g/mol
Exact Mass393.12
IUPAC Name1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2c3c(cccc13)C(=O)N2)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C23H15N5O2/c24-23(25)28(17-9-7-15-19-11(17)3-1-5-13(19)21(29)26-15)18-10-8-16-20-12(18)4-2-6-14(20)22(30)27-16/h1-10H,(H3,24,25)(H,26,29)(H,27,30)
InChIKeyGRNTWZSNKLCJIV-UHFFFAOYSA-N
XLogP4.16
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine?
The IUPAC name of 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine (CID 67594830) is 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine.
What is the SMILES notation for 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine?
The canonical SMILES for 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine is [H]/N=C(\N)N(c1ccc2c3c(cccc13)C(=O)N2)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine?
The InChIKey is GRNTWZSNKLCJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2/c24-23(25)28(17-9-7-15-19-11(17)3-1-5-13(19)21(29)26-15)18-10-8-16-20-12(18)4-2-6-14(20)22(30)27-16/h1-10H,(H3,24,25)(H,26,29)(H,27,30).
What are the key properties of 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine?
1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine has a molecular weight of 393.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-oxo-1H-benzo[cd]indol-6-yl)guanidine is sourced from PubChem (CID 67594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).