[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate

C15H13N3O6 — CID 7866067

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-17-7-3-6-12(17)14(20)16-13(19)9-24-15(21)10-4-2-5-11(8-10)18(22)23/h2-8H,9H2,1H3,(H,16,19,20)
InChIKeyXHXGAIZBMWFJNB-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.05
Rot. Bonds5

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7866067) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7866067
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-17-7-3-6-12(17)14(20)16-13(19)9-24-15(21)10-4-2-5-11(8-10)18(22)23/h2-8H,9H2,1H3,(H,16,19,20)
InChIKeyXHXGAIZBMWFJNB-UHFFFAOYSA-N
XLogP1.05
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Related Compounds

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 7866067) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate is Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is XHXGAIZBMWFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-17-7-3-6-12(17)14(20)16-13(19)9-24-15(21)10-4-2-5-11(8-10)18(22)23/h2-8H,9H2,1H3,(H,16,19,20).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 331.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7866067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).