[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate

C18H17N3O6 — CID 2619259

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17N3O6/c1-11-7-8-14(12(2)9-11)19-18(24)20-16(22)10-27-17(23)13-5-3-4-6-15(13)21(25)26/h3-9H,10H2,1-2H3,(H2,19,20,22,24)
InChIKeyZJLKCBATQCQCKM-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.72
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619259) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619259
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17N3O6/c1-11-7-8-14(12(2)9-11)19-18(24)20-16(22)10-27-17(23)13-5-3-4-6-15(13)21(25)26/h3-9H,10H2,1-2H3,(H2,19,20,22,24)
InChIKeyZJLKCBATQCQCKM-UHFFFAOYSA-N
XLogP2.72
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.72
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-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-iodobenzoate
CID 2509396
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193555
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethoxy]benzamide
CID 7199369
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate (CID 2619259) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is ZJLKCBATQCQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11-7-8-14(12(2)9-11)19-18(24)20-16(22)10-27-17(23)13-5-3-4-6-15(13)21(25)26/h3-9H,10H2,1-2H3,(H2,19,20,22,24).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).