[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C21H16BrClN2O5 — CID 3597053

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O5/c1-12-9-18(13(2)24(12)15-5-3-14(22)4-6-15)20(26)11-30-21(27)17-8-7-16(25(28)29)10-19(17)23/h3-10H,11H2,1-2H3
InChIKeyCVXDAVQUVRMQFW-UHFFFAOYSA-N
MW491.73 g/mol
LogP5.46
Rot. Bonds6

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 3597053) has the molecular formula C21H16BrClN2O5 and a molecular weight of 491.73 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID3597053
Molecular FormulaC21H16BrClN2O5
Molecular Weight491.73 g/mol
Exact Mass489.99
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O5/c1-12-9-18(13(2)24(12)15-5-3-14(22)4-6-15)20(26)11-30-21(27)17-8-7-16(25(28)29)10-19(17)23/h3-10H,11H2,1-2H3
InChIKeyCVXDAVQUVRMQFW-UHFFFAOYSA-N
XLogP5.46
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
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[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2402381
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3924626
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 3597053) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is CVXDAVQUVRMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O5/c1-12-9-18(13(2)24(12)15-5-3-14(22)4-6-15)20(26)11-30-21(27)17-8-7-16(25(28)29)10-19(17)23/h3-10H,11H2,1-2H3.
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 491.73 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 3597053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).