2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide

C16H12BrClN2O5 — CID 20660513

IUPAC2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(Br)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H12BrClN2O5/c1-25-11-5-2-9(3-6-11)15(21)14(17)16(22)19-13-8-10(20(23)24)4-7-12(13)18/h2-8,14H,1H3,(H,19,22)
InChIKeySSJSJWBUFZYBTN-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.84
Rot. Bonds6

About 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide

2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 20660513) has the molecular formula C16H12BrClN2O5 and a molecular weight of 427.64 g/mol. Its IUPAC name is 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID20660513
Molecular FormulaC16H12BrClN2O5
Molecular Weight427.64 g/mol
Exact Mass425.96
IUPAC Name2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(C(=O)C(Br)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H12BrClN2O5/c1-25-11-5-2-9(3-6-11)15(21)14(17)16(22)19-13-8-10(20(23)24)4-7-12(13)18/h2-8,14H,1H3,(H,19,22)
InChIKeySSJSJWBUFZYBTN-UHFFFAOYSA-N
XLogP3.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
(2R)-N-(2-chloro-5-nitrophenyl)-2-(3-methoxyanilino)propanamide
CID 7830357
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
2-(4-benzoylphenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 18107823
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxyphenyl)oxamide
CID 108513447
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide (CID 20660513) is 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide is COc1ccc(C(=O)C(Br)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is SSJSJWBUFZYBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O5/c1-25-11-5-2-9(3-6-11)15(21)14(17)16(22)19-13-8-10(20(23)24)4-7-12(13)18/h2-8,14H,1H3,(H,19,22).
What are the key properties of 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?
2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 427.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 20660513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).