N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide

C17H22ClN3O4 — CID 136546325

IUPACN-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide
SMILESCC1(C)C(NCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C2CCCOC21
InChIInChI=1S/C17H22ClN3O4/c1-17(2)15(11-4-3-7-25-16(11)17)19-9-14(22)20-13-6-5-10(21(23)24)8-12(13)18/h5-6,8,11,15-16,19H,3-4,7,9H2,1-2H3,(H,20,22)
InChIKeyLQWZMMAJFMIPTA-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.98
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide

N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide (PubChem CID 136546325) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide
PubChem CID136546325
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide
SMILESCC1(C)C(NCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C2CCCOC21
InChIInChI=1S/C17H22ClN3O4/c1-17(2)15(11-4-3-7-25-16(11)17)19-9-14(22)20-13-6-5-10(21(23)24)8-12(13)18/h5-6,8,11,15-16,19H,3-4,7,9H2,1-2H3,(H,20,22)
InChIKeyLQWZMMAJFMIPTA-UHFFFAOYSA-N
XLogP2.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864392
2-[(2-tert-butylcyclohexyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 56542477
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-cyclopentyl-dimethylazanium
CID 8875505
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
2-(cyclopentylamino)-N-(2,4-dinitrophenyl)acetamide
CID 17066729

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide (CID 136546325) is N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide is CC1(C)C(NCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C2CCCOC21.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide?
The InChIKey is LQWZMMAJFMIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-17(2)15(11-4-3-7-25-16(11)17)19-9-14(22)20-13-6-5-10(21(23)24)8-12(13)18/h5-6,8,11,15-16,19H,3-4,7,9H2,1-2H3,(H,20,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide has a molecular weight of 367.83 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide is sourced from PubChem (CID 136546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).