[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C16H16ClN3O5 — CID 18103001

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O5/c1-10(11-4-3-5-12(17)6-11)18-15(21)9-25-16(22)14-7-13(20(23)24)8-19(14)2/h3-8,10H,9H2,1-2H3,(H,18,21)
InChIKeyDGRRHBWIKYZUSJ-UHFFFAOYSA-N
MW365.77 g/mol
LogP2.62
Rot. Bonds6

About [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18103001) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18103001
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3O5/c1-10(11-4-3-5-12(17)6-11)18-15(21)9-25-16(22)14-7-13(20(23)24)8-19(14)2/h3-8,10H,9H2,1-2H3,(H,18,21)
InChIKeyDGRRHBWIKYZUSJ-UHFFFAOYSA-N
XLogP2.62
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.62
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

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7861193
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531354
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
2-(2-chloro-4-nitrophenoxy)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 7509267
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932010
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932009

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18103001) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C)c1cccc(Cl)c1.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is DGRRHBWIKYZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-10(11-4-3-5-12(17)6-11)18-15(21)9-25-16(22)14-7-13(20(23)24)8-19(14)2/h3-8,10H,9H2,1-2H3,(H,18,21).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 365.77 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).