3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide

C17H14ClN3O4 — CID 68668962

IUPAC3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H14ClN3O4/c1-17(2,10-19)20-16(22)11-4-3-5-13(8-11)25-15-7-6-12(21(23)24)9-14(15)18/h3-9H,1-2H3,(H,20,22)
InChIKeyHZLMOIGMRRBSAA-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.07
Rot. Bonds5

About 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide

3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide (PubChem CID 68668962) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
PubChem CID68668962
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H14ClN3O4/c1-17(2,10-19)20-16(22)11-4-3-5-13(8-11)25-15-7-6-12(21(23)24)9-14(15)18/h3-9H,1-2H3,(H,20,22)
InChIKeyHZLMOIGMRRBSAA-UHFFFAOYSA-N
XLogP4.07
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)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

N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
CID 3859020
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
CID 1313872
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
CID 68670659
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide?
The IUPAC name of 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide (CID 68668962) is 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide.
What is the SMILES notation for 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide?
The canonical SMILES for 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide is CC(C)(C#N)NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide?
The InChIKey is HZLMOIGMRRBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-17(2,10-19)20-16(22)11-4-3-5-13(8-11)25-15-7-6-12(21(23)24)9-14(15)18/h3-9H,1-2H3,(H,20,22).
What are the key properties of 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide?
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide has a molecular weight of 359.77 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 68668962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).