N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide

C16H14BrN3O2 — CID 6868942

IUPACN-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O
InChIInChI=1S/C16H14BrN3O2/c1-20-11-13(7-8-15(20)21)16(22)19-18-10-14(17)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)/b14-9+,18-10+
InChIKeyPRSQVYWGYRCJLE-FCJXZZIYSA-N
MW360.21 g/mol
LogP2.54
Rot. Bonds4

About N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide

N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 6868942) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID6868942
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC NameN-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O
InChIInChI=1S/C16H14BrN3O2/c1-20-11-13(7-8-15(20)21)16(22)19-18-10-14(17)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)/b14-9+,18-10+
InChIKeyPRSQVYWGYRCJLE-FCJXZZIYSA-N
XLogP2.54
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide (CID 6868942) is N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O.
What is the InChIKey of N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is PRSQVYWGYRCJLE-FCJXZZIYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-20-11-13(7-8-15(20)21)16(22)19-18-10-14(17)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)/b14-9+,18-10+.
What are the key properties of N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide?
N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 6868942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).