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

C17H16N2O5 — CID 5013041

IUPAC(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-12-5-7-14(8-6-12)17(21)18-10-16(20)24-11-13-3-2-4-15(9-13)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyWNFXFHZHPTWBRL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.38
Rot. Bonds6

About (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate

(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 5013041) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
PubChem CID5013041
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-12-5-7-14(8-6-12)17(21)18-10-16(20)24-11-13-3-2-4-15(9-13)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyWNFXFHZHPTWBRL-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

(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
CID 3622585
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
CID 86713123
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate (CID 5013041) is (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is WNFXFHZHPTWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12-5-7-14(8-6-12)17(21)18-10-16(20)24-11-13-3-2-4-15(9-13)19(22)23/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate?
(3-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 (3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 5013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).