4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide

C17H17BrN4O4 — CID 55452688

IUPAC4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)C1=O
InChIInChI=1S/C17H17BrN4O4/c1-10-17(25)22(13-4-2-3-5-14(13)26-10)7-6-15(23)20-21-16(24)12-8-11(18)9-19-12/h2-5,8-10,19H,6-7H2,1H3,(H,20,23)(H,21,24)
InChIKeyPQFQJVPODFHLJR-UHFFFAOYSA-N
MW421.25 g/mol
LogP1.74
Rot. Bonds4

About 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 55452688) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID55452688
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)C1=O
InChIInChI=1S/C17H17BrN4O4/c1-10-17(25)22(13-4-2-3-5-14(13)26-10)7-6-15(23)20-21-16(24)12-8-11(18)9-19-12/h2-5,8-10,19H,6-7H2,1H3,(H,20,23)(H,21,24)
InChIKeyPQFQJVPODFHLJR-UHFFFAOYSA-N
XLogP1.74
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 25362820
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide (CID 55452688) is 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide is CC1Oc2ccccc2N(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)C1=O.
What is the InChIKey of 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is PQFQJVPODFHLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-10-17(25)22(13-4-2-3-5-14(13)26-10)7-6-15(23)20-21-16(24)12-8-11(18)9-19-12/h2-5,8-10,19H,6-7H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 421.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 55452688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).