N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C17H15N5O4 — CID 39437758

IUPACN-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1c(NC(=O)CCn2nnc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c1-11-13(7-4-8-15(11)22(25)26)18-16(23)9-10-21-17(24)12-5-2-3-6-14(12)19-20-21/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyCOLNDHJVDRJWCG-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.04
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 39437758) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID39437758
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1c(NC(=O)CCn2nnc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c1-11-13(7-4-8-15(11)22(25)26)18-16(23)9-10-21-17(24)12-5-2-3-6-14(12)19-20-21/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyCOLNDHJVDRJWCG-UHFFFAOYSA-N
XLogP2.04
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 60611582
N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 29460804
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46436600
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55857690
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 39437758) is N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is Cc1c(NC(=O)CCn2nnc3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is COLNDHJVDRJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-11-13(7-4-8-15(11)22(25)26)18-16(23)9-10-21-17(24)12-5-2-3-6-14(12)19-20-21/h2-8H,9-10H2,1H3,(H,18,23).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 353.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 39437758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).