methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate

C19H15N3O5 — CID 101355061

IUPACmethyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-27-19(24)13-7-2-3-8-14(13)20-18(23)17-11-6-12-21(17)15-9-4-5-10-16(15)22(25)26/h2-12H,1H3,(H,20,23)
InChIKeyHMDWRUABVGQGQU-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.42
Rot. Bonds5

About methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate

methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate (PubChem CID 101355061) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
PubChem CID101355061
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Namemethyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O5/c1-27-19(24)13-7-2-3-8-14(13)20-18(23)17-11-6-12-21(17)15-9-4-5-10-16(15)22(25)26/h2-12H,1H3,(H,20,23)
InChIKeyHMDWRUABVGQGQU-UHFFFAOYSA-N
XLogP3.42
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
CID 90730072
methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
CID 589555
methyl 2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110692910
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
CID 23120363
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate (CID 101355061) is methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is HMDWRUABVGQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-27-19(24)13-7-2-3-8-14(13)20-18(23)17-11-6-12-21(17)15-9-4-5-10-16(15)22(25)26/h2-12H,1H3,(H,20,23).
What are the key properties of methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate?
methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 365.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 101355061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).