[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C17H12ClN3O7 — CID 2414941

IUPAC[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESNC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O7/c18-12-6-5-9(7-13(12)21(26)27)15(23)10-3-1-2-4-11(10)16(24)28-8-14(22)20-17(19)25/h1-7H,8H2,(H3,19,20,22,25)
InChIKeyYHNHDXUYQJUXRE-UHFFFAOYSA-N
MW405.75 g/mol
LogP1.83
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2414941) has the molecular formula C17H12ClN3O7 and a molecular weight of 405.75 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2414941
Molecular FormulaC17H12ClN3O7
Molecular Weight405.75 g/mol
Exact Mass405.04
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESNC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O7/c18-12-6-5-9(7-13(12)21(26)27)15(23)10-3-1-2-4-11(10)16(24)28-8-14(22)20-17(19)25/h1-7H,8H2,(H3,19,20,22,25)
InChIKeyYHNHDXUYQJUXRE-UHFFFAOYSA-N
XLogP1.83
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.75
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2414941) is [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is YHNHDXUYQJUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O7/c18-12-6-5-9(7-13(12)21(26)27)15(23)10-3-1-2-4-11(10)16(24)28-8-14(22)20-17(19)25/h1-7H,8H2,(H3,19,20,22,25).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 405.75 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2414941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).