5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

C19H12N4O3 — CID 755493

IUPAC5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3
InChIKeyTZEXGCXFOXXFKH-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.26
Rot. Bonds2

About 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile

5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (PubChem CID 755493) has the molecular formula C19H12N4O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
PubChem CID755493
Molecular FormulaC19H12N4O3
Molecular Weight344.33 g/mol
Exact Mass344.09
IUPAC Name5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESCn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3
InChIKeyTZEXGCXFOXXFKH-UHFFFAOYSA-N
XLogP3.26
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile (CID 755493) is 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is Cn1c2ccccc2c2c1cc(C#N)c(=O)n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is TZEXGCXFOXXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3.
What are the key properties of 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile?
5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 755493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).