(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C18H17ClN2O5 — CID 7877239

IUPAC(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(C)c(COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17ClN2O5/c1-11-3-4-12(2)14(7-11)10-26-17(22)9-20-18(23)13-5-6-15(19)16(8-13)21(24)25/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeySZBFQUZXFKWXRS-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.34
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 7877239) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID7877239
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(C)c(COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17ClN2O5/c1-11-3-4-12(2)14(7-11)10-26-17(22)9-20-18(23)13-5-6-15(19)16(8-13)21(24)25/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeySZBFQUZXFKWXRS-UHFFFAOYSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.34
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-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
(2,5-dimethylphenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882414
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 7877239) is (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is Cc1ccc(C)c(COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is SZBFQUZXFKWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-3-4-12(2)14(7-11)10-26-17(22)9-20-18(23)13-5-6-15(19)16(8-13)21(24)25/h3-8H,9-10H2,1-2H3,(H,20,23).
What are the key properties of (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 376.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7877239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).