4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide

C20H17BrN4O6 — CID 46429266

IUPAC4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C20H17BrN4O6/c1-24-11-12(21)9-17(24)20(27)23-22-19(26)16-10-13(25(28)29)3-8-18(16)31-15-6-4-14(30-2)5-7-15/h3-11H,1-2H3,(H,22,26)(H,23,27)
InChIKeyPNFQGJGEMBMOEA-UHFFFAOYSA-N
MW489.28 g/mol
LogP3.57
Rot. Bonds6

About 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 46429266) has the molecular formula C20H17BrN4O6 and a molecular weight of 489.28 g/mol. Its IUPAC name is 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID46429266
Molecular FormulaC20H17BrN4O6
Molecular Weight489.28 g/mol
Exact Mass488.03
IUPAC Name4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2cc(Br)cn2C)cc1
InChIInChI=1S/C20H17BrN4O6/c1-24-11-12(21)9-17(24)20(27)23-22-19(26)16-10-13(25(28)29)3-8-18(16)31-15-6-4-14(30-2)5-7-15/h3-11H,1-2H3,(H,22,26)(H,23,27)
InChIKeyPNFQGJGEMBMOEA-UHFFFAOYSA-N
XLogP3.57
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

4-bromo-N'-[2-(4-methoxyphenyl)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 24532949
2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119434119
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
4-bromo-N-(4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43410991
4-bromo-N-(2-bromo-4-nitrophenyl)-1-methylpyrrole-2-carboxamide
CID 60955681
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 56518506
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 120650717
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
N'-(2-methoxy-5-nitrobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 9277093
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
N-[2-(aminomethyl)cyclopentyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 119605134
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide (CID 46429266) is 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NNC(=O)c2cc(Br)cn2C)cc1.
What is the InChIKey of 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is PNFQGJGEMBMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O6/c1-24-11-12(21)9-17(24)20(27)23-22-19(26)16-10-13(25(28)29)3-8-18(16)31-15-6-4-14(30-2)5-7-15/h3-11H,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 489.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 46429266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).