N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C17H14ClN3O5 — CID 17439958

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H14ClN3O5/c1-19(9-11-8-12(21(24)25)6-7-13(11)18)16(22)10-20-14-4-2-3-5-15(14)26-17(20)23/h2-8H,9-10H2,1H3
InChIKeyABHMBLYVELNLHJ-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.81
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 17439958) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID17439958
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H14ClN3O5/c1-19(9-11-8-12(21(24)25)6-7-13(11)18)16(22)10-20-14-4-2-3-5-15(14)26-17(20)23/h2-8H,9-10H2,1H3
InChIKeyABHMBLYVELNLHJ-UHFFFAOYSA-N
XLogP2.81
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46576586
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9428730
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 9228097

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 17439958) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is ABHMBLYVELNLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-19(9-11-8-12(21(24)25)6-7-13(11)18)16(22)10-20-14-4-2-3-5-15(14)26-17(20)23/h2-8H,9-10H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 375.77 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 17439958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).