1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide

C15H20N4O4 — CID 18186700

IUPAC1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)CC(C(=O)NCC#N)C1(C(N)=O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-10(2)9-11(13(20)18-8-7-16)15(14(17)21)6-4-3-5-12(15)19(22)23/h3-6,10-12H,8-9H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyQTORQUSUNYSTLJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.53
Rot. Bonds7

About 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide

1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide (PubChem CID 18186700) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide
PubChem CID18186700
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)CC(C(=O)NCC#N)C1(C(N)=O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-10(2)9-11(13(20)18-8-7-16)15(14(17)21)6-4-3-5-12(15)19(22)23/h3-6,10-12H,8-9H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyQTORQUSUNYSTLJ-UHFFFAOYSA-N
XLogP0.53
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide (CID 18186700) is 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide is CC(C)CC(C(=O)NCC#N)C1(C(N)=O)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is QTORQUSUNYSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-10(2)9-11(13(20)18-8-7-16)15(14(17)21)6-4-3-5-12(15)19(22)23/h3-6,10-12H,8-9H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide?
1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 18186700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).