(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate

C17H16N2O5 — CID 3331358

IUPAC(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-12-6-8-13(9-7-12)17(21)18-10-16(20)24-11-14-4-2-3-5-15(14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyJCCXKFXXPWZIPC-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.38
Rot. Bonds6

About (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate

(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 3331358) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
PubChem CID3331358
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-12-6-8-13(9-7-12)17(21)18-10-16(20)24-11-14-4-2-3-5-15(14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyJCCXKFXXPWZIPC-UHFFFAOYSA-N
XLogP2.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.38
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'}

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Related Compounds

(2-nitrophenyl)methyl 2-[(3,5-ditert-butylbenzoyl)amino]acetate
CID 4223407
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-[4-[(4-methyl-2-nitrophenyl)methyl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 90168199
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
CID 86713123
(2-nitrophenyl)methyl carbamate
CID 21490181
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
(2-methoxyphenyl)methyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364238
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42009211
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate (CID 3331358) is (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is JCCXKFXXPWZIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12-6-8-13(9-7-12)17(21)18-10-16(20)24-11-14-4-2-3-5-15(14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 328.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 3331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).