2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide

C12H14ClN3O4 — CID 107200453

IUPAC2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1CCOC1
InChIInChI=1S/C12H14ClN3O4/c13-10-4-8(16(18)19)3-9(11(10)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17)
InChIKeyPQXKQCWNQCZFPV-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.60
Rot. Bonds4

About 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide

2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 107200453) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide
PubChem CID107200453
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1CCOC1
InChIInChI=1S/C12H14ClN3O4/c13-10-4-8(16(18)19)3-9(11(10)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17)
InChIKeyPQXKQCWNQCZFPV-UHFFFAOYSA-N
XLogP1.60
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 107200159
2-amino-3-chloro-N-(2-cyclobutylethyl)-5-nitrobenzamide
CID 107200833
4-amino-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 61112400
2-amino-3-chloro-N-cyclobutyl-5-nitrobenzamide
CID 107200431
2-amino-3-chloro-N-morpholin-4-yl-5-nitrobenzamide
CID 107200771
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542906
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
4-amino-2-chloro-N-(oxan-3-ylmethyl)benzamide
CID 61140038
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide?
The IUPAC name of 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide (CID 107200453) is 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide?
The canonical SMILES for 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide is Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1CCOC1.
What is the InChIKey of 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is PQXKQCWNQCZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-10-4-8(16(18)19)3-9(11(10)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17).
What are the key properties of 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide?
2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 299.71 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107200453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).