[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C19H19N3O6 — CID 27213810

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C19H19N3O6/c1-11-6-4-8-15(12(11)2)20-19(25)21-17(23)10-28-18(24)14-7-5-9-16(13(14)3)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25)
InChIKeyWHJHHTZRLBNFEQ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.03
Rot. Bonds5

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 27213810) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID27213810
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C19H19N3O6/c1-11-6-4-8-15(12(11)2)20-19(25)21-17(23)10-28-18(24)14-7-5-9-16(13(14)3)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25)
InChIKeyWHJHHTZRLBNFEQ-UHFFFAOYSA-N
XLogP3.03
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
CID 2619259
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 27213810) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1cccc(NC(=O)NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is WHJHHTZRLBNFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11-6-4-8-15(12(11)2)20-19(25)21-17(23)10-28-18(24)14-7-5-9-16(13(14)3)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 385.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 27213810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).