4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione

C18H14N4O6 — CID 158642932

IUPAC4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione
SMILESCc1c([N+](=O)[O-])ccc2[nH]ccc12.Cc1c([N+](=O)[O-])ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H6N2O4.C9H8N2O2/c1-4-6(11(14)15)3-2-5-7(4)8(12)9(13)10-5;1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-3H,1H3,(H,10,12,13);2-5,10H,1H3
InChIKeyIAPPPWNLNAHZHA-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.42
Rot. Bonds2

About 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione

4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione (PubChem CID 158642932) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione.

Molecular Properties

Compound Name4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione
PubChem CID158642932
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione
SMILESCc1c([N+](=O)[O-])ccc2[nH]ccc12.Cc1c([N+](=O)[O-])ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H6N2O4.C9H8N2O2/c1-4-6(11(14)15)3-2-5-7(4)8(12)9(13)10-5;1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-3H,1H3,(H,10,12,13);2-5,10H,1H3
InChIKeyIAPPPWNLNAHZHA-UHFFFAOYSA-N
XLogP3.42
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione?
The IUPAC name of 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione (CID 158642932) is 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione.
What is the SMILES notation for 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione?
The canonical SMILES for 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione is Cc1c([N+](=O)[O-])ccc2[nH]ccc12.Cc1c([N+](=O)[O-])ccc2c1C(=O)C(=O)N2.
What is the InChIKey of 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione?
The InChIKey is IAPPPWNLNAHZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4.C9H8N2O2/c1-4-6(11(14)15)3-2-5-7(4)8(12)9(13)10-5;1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-3H,1H3,(H,10,12,13);2-5,10H,1H3.
What are the key properties of 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione?
4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione has a molecular weight of 382.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione is sourced from PubChem (CID 158642932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).